5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile

C30H22N4O — CID 102170072

IUPAC5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile
SMILESCc1cccc(C)c1/N=N/c1c(-c2ccccc2)ccc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12
InChIInChI=1S/C30H22N4O/c1-19-10-9-11-20(2)28(19)33-34-29-23(21-12-5-3-6-13-21)16-17-25-27(29)26(22-14-7-4-8-15-22)24(18-31)30(35)32-25/h3-17H,1-2H3,(H,32,35)/b34-33+
InChIKeyUVJOLYJTKOWHEN-JEIPZWNWSA-N
MW454.53 g/mol
LogP7.77
Rot. Bonds4

About 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile

5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile (PubChem CID 102170072) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile
PubChem CID102170072
Molecular FormulaC30H22N4O
Molecular Weight454.53 g/mol
Exact Mass454.18
IUPAC Name5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile
SMILESCc1cccc(C)c1/N=N/c1c(-c2ccccc2)ccc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12
InChIInChI=1S/C30H22N4O/c1-19-10-9-11-20(2)28(19)33-34-29-23(21-12-5-3-6-13-21)16-17-25-27(29)26(22-14-7-4-8-15-22)24(18-31)30(35)32-25/h3-17H,1-2H3,(H,32,35)/b34-33+
InChIKeyUVJOLYJTKOWHEN-JEIPZWNWSA-N
XLogP7.77
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
CID 172635295
5-[(4-chlorophenyl)diazenyl]-4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 137207284
2-amino-4-(2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393002
7-methoxy-2-oxo-4-phenyl-1H-quinoline-3-carbonitrile
CID 86683080
4-hydroxy-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinoline-3-carbonitrile
CID 54746301
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
4-(3-fluoro-4-phenylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585191
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-(4-ethylphenyl)-2-oxo-1H-quinoline-3-carbonitrile
CID 126544781

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile?
The IUPAC name of 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile (CID 102170072) is 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile?
The canonical SMILES for 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile is Cc1cccc(C)c1/N=N/c1c(-c2ccccc2)ccc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12.
What is the InChIKey of 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile?
The InChIKey is UVJOLYJTKOWHEN-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H22N4O/c1-19-10-9-11-20(2)28(19)33-34-29-23(21-12-5-3-6-13-21)16-17-25-27(29)26(22-14-7-4-8-15-22)24(18-31)30(35)32-25/h3-17H,1-2H3,(H,32,35)/b34-33+.
What are the key properties of 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile?
5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 102170072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).