Formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene (C21H16)
Identification of 5,6-dihydro-4h-dibenz-[a,kl]anthracene Chemical Compound
![2D chemical structure image of 5,6-dihydro-4h-dibenz-[a,kl]anthracene](http://static.molinstincts.com/compound_common/5-6-dihydro-4h-dibenz-a-kl-anthracene-2D-structure-CT1000000801.png)
| Chemical Formula | C21H16 |
|---|---|
| Molecular Weight | 268.35174 g/mol |
| IUPAC Name | pentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1,3(8),4,6,9,11,13(21),17,19-nonaene |
| SMILES String | C2Cc1cccc4c1c(C2)cc5ccc3ccccc3c45 |
| InChI | InChI=1S/C21H16/c1-2-9-18-14(5-1)11-12-17-13-16-8-3-6-15-7-4-10-19(20(15)16)21(17)18/h1-2,4-5,7,9-13H,3,6,8H2 |
| InChIKey | CQBUZOZBDTVHSL-UHFFFAOYSA-N |
Chemical Formula Description
The 5,6-dihydro-4h-dibenz-[a,kl]anthracene molecule contains a total of 37 atom(s). There are 16 Hydrogen atom(s) and 21 Carbon atom(s). A chemical formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene can therefore be written as:
C21H16
The chemical formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
![3D chemical structure image of 5,6-dihydro-4h-dibenz-[a,kl]anthracene](http://static.molinstincts.com/compound_3d/5-6-dihydro-4h-dibenz-a-kl-anthracene-3D-structure-CT1000000801.png)
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Additional Information for Identifying 5,6-dihydro-4h-dibenz-[a,kl]anthracene Molecule
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Structure Data File (SDF/MOL File) of 5,6-dihydro-4h-dibenz-[a,kl]anthracene
The structure data file (SDF/MOL File) of 5,6-dihydro-4h-dibenz-[a,kl]anthracene is available for download in the SDF page of 5,6-dihydro-4h-dibenz-[a,kl]anthracene providing the information about the atoms, bonds, connectivity and coordinates of 5,6-dihydro-4h-dibenz-[a,kl]anthracene, which is not completely available in the chemical formula representation. The 5,6-dihydro-4h-dibenz-[a,kl]anthracene structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 5,6-dihydro-4h-dibenz-[a,kl]anthracene
The chemical structure image of 5,6-dihydro-4h-dibenz-[a,kl]anthracene is available in chemical structure page of 5,6-dihydro-4h-dibenz-[a,kl]anthracene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene and the chemical bonds that hold the atoms together.
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Molecular weight of 5,6-dihydro-4h-dibenz-[a,kl]anthracene
The molecular weight of 5,6-dihydro-4h-dibenz-[a,kl]anthracene is available in molecular weight page of 5,6-dihydro-4h-dibenz-[a,kl]anthracene, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene.
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InChI (IUPAC International Chemical Identifier) information of 5,6-dihydro-4h-dibenz-[a,kl]anthracene
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 5,6-dihydro-4h-dibenz-[a,kl]anthracene is:
InChI=1S/C21H16/c1-2-9-18-14(5-1)11-12-17-13-16-8-3-6-15-7-4-10-19(20(15)16)21(17)18/h1-2,4-5,7,9-13H,3,6,8H2
It can provide a standard way to encode the molecular information of 5,6-dihydro-4h-dibenz-[a,kl]anthracene 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 5,6-dihydro-4h-dibenz-[a,kl]anthracene is:
InChIKey=CQBUZOZBDTVHSL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5,6-dihydro-4h-dibenz-[a,kl]anthracene, but it needs to be linked to the full InChI to get back to the original structure of the 5,6-dihydro-4h-dibenz-[a,kl]anthracene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5,6-dihydro-4h-dibenz-[a,kl]anthracene
The 5,6-dihydro-4h-dibenz-[a,kl]anthracene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 5,6-dihydro-4h-dibenz-[a,kl]anthracene including the registry numbers is given below, if available:
- 5,6-Dihydro-4H-dibenzo[a,kl]anthracene #
- 4H-Dibenz[a,kl]anthracene, 5,6-dihydro-
- 5,6-dihydro-4h-dibenz-[a,kl]anthracene
5,6-dihydro-4h-dibenz-[a,kl]anthracene Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 5,6-dihydro-4h-dibenz-[a,kl]anthracene? |
|---|
| C21H16 |
| How many atoms and what are they in the 5,6-dihydro-4h-dibenz-[a,kl]anthracene structure? |
| 37 atom(s) - 16 Hydrogen atom(s) and 21 Carbon atom(s) |
| How many chemical bonds and what are they in the 5,6-dihydro-4h-dibenz-[a,kl]anthracene structure? |
| 41 bond(s) - 25 non-H bond(s), 21 multiple bond(s), 21 aromatic bond(s), 5 six-membered ring(s), 5 ten-membered ring(s), and 1 twelve-membered ring(s) |
| What’s the molecular weight of 5,6-dihydro-4h-dibenz-[a,kl]anthracene? |
| 268.35174 g/mol |
| What’s the SMILES string of 5,6-dihydro-4h-dibenz-[a,kl]anthracene? |
| C2Cc1cccc4c1c(C2)cc5ccc3ccccc3c45 |
| What’s the InChI of 5,6-dihydro-4h-dibenz-[a,kl]anthracene? |
| InChI=1S/C21H16/c1-2-9-18-14(5-1)11-12-17-13-16-8-3-6-15-7-4-10-19(20(15)16)21(17)18/h1-2,4-5,7,9-13H,3,6,8H2 |
| What’s the InChIKey of 5,6-dihydro-4h-dibenz-[a,kl]anthracene? |
| CQBUZOZBDTVHSL-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).