Structure & Deep Data of Fluorescein isothiocyanate-phenylglyoxal (C29H18N2O7S)
Identification of Fluorescein isothiocyanate-phenylglyoxal Chemical Compound
| Chemical Formula | C29H18N2O7S |
|---|---|
| Molecular Weight | 538.52742 g/mol |
| IUPAC Name | 3-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}-1-[4-(2-oxoacetyl)phenyl]thiourea |
| SMILES String | Oc6ccc2c(Oc1cc(O)ccc1C24OC(=O)c5cc(NC(=S)Nc3ccc(cc3)C(=O)C=O)ccc45)c6 |
| InChI | InChI=1S/C29H18N2O7S/c32-14-24(35)15-1-3-16(4-2-15)30-28(39)31-17-5-8-21-20(11-17)27(36)38-29(21)22-9-6-18(33)12-25(22)37-26-13-19(34)7-10-23(26)29/h1-14,33-34H,(H2,30,31,39) |
| InChIKey | LDTUNFZGCNPOKL-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Fluorescein isothiocyanate-phenylglyoxal molecule contains a total of 62 bond(s). There are 44 non-H bond(s), 28 multiple bond(s), 4 rotatable bond(s), 4 double bond(s), 24 aromatic bond(s), 1 five-membered ring(s), 5 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aromatic), 1 aldehyde(s) (aliphatic), 1 ketone(s) (aromatic), 1 urea (-thio) derivative(s), 2 aromatic hydroxyl(s), and 1 ether(s) (aromatic). Images of the chemical structure of Fluorescein isothiocyanate-phenylglyoxal are given below:
The 2D chemical structure image of Fluorescein isothiocyanate-phenylglyoxal is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Fluorescein isothiocyanate-phenylglyoxal are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Fluorescein isothiocyanate-phenylglyoxal is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Fluorescein isothiocyanate-phenylglyoxal. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Fluorescein isothiocyanate-phenylglyoxal is provided here.
The Fluorescein isothiocyanate-phenylglyoxal molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Fluorescein isothiocyanate-phenylglyoxal molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Fluorescein isothiocyanate-phenylglyoxal can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Fluorescein isothiocyanate-phenylglyoxal Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Fluorescein isothiocyanate-phenylglyoxal
The SMILES string of Fluorescein isothiocyanate-phenylglyoxal is Oc6ccc2c(Oc1cc(O)ccc1C24OC(=O)c5cc(NC(=S)Nc3ccc(cc3)C(=O)C=O)ccc45)c6, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Fluorescein isothiocyanate-phenylglyoxal.
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Structure Data File (SDF/MOL File) of Fluorescein isothiocyanate-phenylglyoxal
The structure data file (SDF/MOL File) of Fluorescein isothiocyanate-phenylglyoxal is available for download in the SDF page of Fluorescein isothiocyanate-phenylglyoxal, which provides the information about the atoms, bonds, connectivity and coordinates of Fluorescein isothiocyanate-phenylglyoxal. The Fluorescein isothiocyanate-phenylglyoxal structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Fluorescein isothiocyanate-phenylglyoxal
The molecular formula of Fluorescein isothiocyanate-phenylglyoxal is available in chemical formula page of Fluorescein isothiocyanate-phenylglyoxal, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Fluorescein isothiocyanate-phenylglyoxal
The molecular weight of Fluorescein isothiocyanate-phenylglyoxal is available in molecular weight page of Fluorescein isothiocyanate-phenylglyoxal, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Fluorescein isothiocyanate-phenylglyoxal
The Fluorescein isothiocyanate-phenylglyoxal compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Fluorescein isothiocyanate-phenylglyoxal including the various registry numbers, if available:
- Thiourea, N-(3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5(or 6)-yl)-N-(4-(oxoacetyl)phenyl)-
- 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(4-oxaldehydoylphenyl)thiourea
- Fluorescein isothiocyanate-phenylglyoxal
- N-(3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5(or 6)-yl)-N-(4-(oxoacetyl)phenyl)thiourea
- Fitc-PG
- 116843-39-1
Fluorescein isothiocyanate-phenylglyoxal Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Fluorescein isothiocyanate-phenylglyoxal? |
|---|
| C29H18N2O7S |
| How many atoms and what are the elements included the Fluorescein isothiocyanate-phenylglyoxal molecule? |
| 57 atom(s) - 18 Hydrogen atom(s), 29 Carbon atom(s), 2 Nitrogen atom(s), 7 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are included the Fluorescein isothiocyanate-phenylglyoxal structure? |
| 62 bond(s) - 44 non-H bond(s), 28 multiple bond(s), 4 rotatable bond(s), 4 double bond(s), 24 aromatic bond(s), 1 five-membered ring(s), 5 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aromatic), 1 aldehyde(s) (aliphatic), 1 ketone(s) (aromatic), 1 urea (-thio) derivative(s), 2 aromatic hydroxyl(s), and 1 ether(s) (aromatic) |
| What’s the Fluorescein isothiocyanate-phenylglyoxal’s molecular weight? |
| 538.52742 g/mol |
| What’s the SMILES code of Fluorescein isothiocyanate-phenylglyoxal? |
| Oc6ccc2c(Oc1cc(O)ccc1C24OC(=O)c5cc(NC(=S)Nc3ccc(cc3)C(=O)C=O)ccc45)c6 |
| What’s the InChI string of Fluorescein isothiocyanate-phenylglyoxal? |
| InChI=1S/C29H18N2O7S/c32-14-24(35)15-1-3-16(4-2-15)30-28(39)31-17-5-8-21-20(11-17)27(36)38-29(21)22-9-6-18(33)12-25(22)37-26-13-19(34)7-10-23(26)29/h1-14,33-34H,(H2,30,31,39) |
| What’s the InChIKey code of Fluorescein isothiocyanate-phenylglyoxal? |
| LDTUNFZGCNPOKL-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).