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Formula 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
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

Chemical Formula Description

The 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile molecule contains a total of 48 atom(s). There are 16 Hydrogen atom(s), 27 Carbon atom(s), 4 Nitrogen atom(s), and 1 Oxygen atom(s). A chemical formula of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile can therefore be written as:

C27H16N4O

The chemical formula of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile 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 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile
Ball-and-stick model of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile

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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

  • InChI (IUPAC International Chemical Identifier) information of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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.

  • 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile including the registry numbers is given 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 chemical formula of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile?
C27H16N4O
How many atoms and what are they in the 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile structure?
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 are they 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 molecular weight of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile?
412.44214 g/mol
What’s the SMILES string 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 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 of 4-hydroxy-2,3,5-triphenyl-3H-cyclopenta[d]pyrimidine-6,7-dicarbonitrile?
WHLQKXKPBOJZJY-UHFFFAOYSA-N

49 The contents of this page can freely be shared if cited as follows:
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).

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