SDF/Mol File of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile (C27H16N4O)
Identification of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile Chemical Compound
![2D chemical structure image of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile](http://static.molinstincts.com/compound_common/4-hydroxy-2-3-5-triphenyl-3H-cyclopenta-d-pyrimidine-6-7-2D-structure-CT1060628726.png)
| Chemical Formula | C27H16N4O |
|---|---|
| Molecular Weight | 412.44214 g/mol |
| IUPAC Name | 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile |
| SMILES String | Oc3n(c1ccccc1)c(nc4c(C#N)c(C#N)c(c2ccccc2)c34)c5ccccc5 |
| InChI | InChI=1S/C27H16N4O/c28-16-21-22(17-29)25-24(23(21)18-10-4-1-5-11-18)27(32)31(20-14-8-3-9-15-20)26(30-25)19-12-6-2-7-13-19/h1-15,32H |
| InChIKey | WHLQKXKPBOJZJY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile](http://static.molinstincts.com/compound_3d/4-hydroxy-2-3-5-triphenyl-3H-cyclopenta-d-pyrimidine-6-7-3D-structure-CT1060628726.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile Molecule
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Chemical structure of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is available in chemical structure page of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
The molecular weight of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is available in molecular weight page of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
The chemical formula of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is given in chemical formula page of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is:
InChI=1S/C27H16N4O/c28-16-21-22(17-29)25-24(23(21)18-10-4-1-5-11-18)27(32)31(20-14-8-3-9-15-20)26(30-25)19-12-6-2-7-13-19/h1-15,32H
It can provide a standard way to encode the molecular information of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile is:
InChIKey=WHLQKXKPBOJZJY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile, but it needs to be linked to the full InChI to get back to the original structure of the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
The 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile including the registry numbers are listed below, if available:
None available.
4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile formula? |
|---|
| C27H16N4O |
| How many atoms and what elements are included in the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile molecule? |
| 48 atom(s) - 16 Hydrogen atom(s), 27 Carbon atom(s), 4 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile structure? |
| 52 bond(s) - 36 non-H bond(s), 30 multiple bond(s), 3 rotatable bond(s), 2 triple bond(s), 28 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 nine-membered ring(s), 2 nitrile(s) (aromatic), 1 aromatic hydroxyl(s), and 1 Pyrimidine(s) |
| What’s the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile’s molar mass? |
| 412.44214 g/mol |
| What’s the SMILES structure of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile? |
| Oc3n(c1ccccc1)c(nc4c(C#N)c(C#N)c(c2ccccc2)c34)c5ccccc5 |
| What’s the InChI code of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile? |
| InChI=1S/C27H16N4O/c28-16-21-22(17-29)25-24(23(21)18-10-4-1-5-11-18)27(32)31(20-14-8-3-9-15-20)26(30-25)19-12-6-2-7-13-19/h1-15,32H |
| What’s the InChIKey format of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile? |
| WHLQKXKPBOJZJY-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).