8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile

C30H23N5 — CID 155349299

IUPAC8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESCc1ccc(C(c2cc(C)c3nc(C#N)c(-c4ccccc4)c(C#N)c3c2)c2cncn2C)cc1
InChIInChI=1S/C30H23N5/c1-19-9-11-22(12-10-19)28(27-17-33-18-35(27)3)23-13-20(2)30-24(14-23)25(15-31)29(26(16-32)34-30)21-7-5-4-6-8-21/h4-14,17-18,28H,1-3H3
InChIKeyHUQKSLYVYBJOFL-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.18
Rot. Bonds4

About 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile

8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile (PubChem CID 155349299) has the molecular formula C30H23N5 and a molecular weight of 453.55 g/mol. Its IUPAC name is 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile
PubChem CID155349299
Molecular FormulaC30H23N5
Molecular Weight453.55 g/mol
Exact Mass453.20
IUPAC Name8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESCc1ccc(C(c2cc(C)c3nc(C#N)c(-c4ccccc4)c(C#N)c3c2)c2cncn2C)cc1
InChIInChI=1S/C30H23N5/c1-19-9-11-22(12-10-19)28(27-17-33-18-35(27)3)23-13-20(2)30-24(14-23)25(15-31)29(26(16-32)34-30)21-7-5-4-6-8-21/h4-14,17-18,28H,1-3H3
InChIKeyHUQKSLYVYBJOFL-UHFFFAOYSA-N
XLogP6.18
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile?
The IUPAC name of 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile (CID 155349299) is 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile.
What is the SMILES notation for 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile?
The canonical SMILES for 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile is Cc1ccc(C(c2cc(C)c3nc(C#N)c(-c4ccccc4)c(C#N)c3c2)c2cncn2C)cc1.
What is the InChIKey of 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile?
The InChIKey is HUQKSLYVYBJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5/c1-19-9-11-22(12-10-19)28(27-17-33-18-35(27)3)23-13-20(2)30-24(14-23)25(15-31)29(26(16-32)34-30)21-7-5-4-6-8-21/h4-14,17-18,28H,1-3H3.
What are the key properties of 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile?
8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile has a molecular weight of 453.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-3-phenylquinoline-2,4-dicarbonitrile is sourced from PubChem (CID 155349299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).