3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C31H27N3 — CID 6035316

IUPAC3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(-c2cc(/C=C/c3ccc(C(C)(C)C)cc3)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C31H27N3/c1-21-9-14-23(15-10-21)29-19-24(16-11-22-12-17-25(18-13-22)31(2,3)4)26(20-32)30-33-27-7-5-6-8-28(27)34(29)30/h5-19H,1-4H3/b16-11+
InChIKeyCGKMMOYUKCFUMS-LFIBNONCSA-N
MW441.58 g/mol
LogP7.80
Rot. Bonds3

About 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 6035316) has the molecular formula C31H27N3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID6035316
Molecular FormulaC31H27N3
Molecular Weight441.58 g/mol
Exact Mass441.22
IUPAC Name3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(-c2cc(/C=C/c3ccc(C(C)(C)C)cc3)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C31H27N3/c1-21-9-14-23(15-10-21)29-19-24(16-11-22-12-17-25(18-13-22)31(2,3)4)26(20-32)30-33-27-7-5-6-8-28(27)34(29)30/h5-19H,1-4H3/b16-11+
InChIKeyCGKMMOYUKCFUMS-LFIBNONCSA-N
XLogP7.80
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6028558
3-[2-(4-bromophenyl)ethenyl]-1-(3,5-dimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3939347
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6219630
1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4212958
1-(4-bromophenyl)-3-[2-(2,6-dichlorophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3888663
1-(3,5-dimethoxyphenyl)-3-(2-naphthalen-1-ylethenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4222998
3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4837539
1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 52598334
1-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3264382
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 6035316) is 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(-c2cc(/C=C/c3ccc(C(C)(C)C)cc3)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CGKMMOYUKCFUMS-LFIBNONCSA-N. The full InChI is InChI=1S/C31H27N3/c1-21-9-14-23(15-10-21)29-19-24(16-11-22-12-17-25(18-13-22)31(2,3)4)26(20-32)30-33-27-7-5-6-8-28(27)34(29)30/h5-19H,1-4H3/b16-11+.
What are the key properties of 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 441.58 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 6035316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).