3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H16ClN3 — CID 6028558

IUPAC3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2)cc(-c2ccccc2)n2c1nc1ccccc12
InChIInChI=1S/C26H16ClN3/c27-21-14-11-18(12-15-21)10-13-20-16-25(19-6-2-1-3-7-19)30-24-9-5-4-8-23(24)29-26(30)22(20)17-28/h1-16H/b13-10+
InChIKeyOJAIDZYVROFIPL-JLHYYAGUSA-N
MW405.89 g/mol
LogP6.85
Rot. Bonds3

About 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 6028558) has the molecular formula C26H16ClN3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID6028558
Molecular FormulaC26H16ClN3
Molecular Weight405.89 g/mol
Exact Mass405.10
IUPAC Name3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2)cc(-c2ccccc2)n2c1nc1ccccc12
InChIInChI=1S/C26H16ClN3/c27-21-14-11-18(12-15-21)10-13-20-16-25(19-6-2-1-3-7-19)30-24-9-5-4-8-23(24)29-26(30)22(20)17-28/h1-16H/b13-10+
InChIKeyOJAIDZYVROFIPL-JLHYYAGUSA-N
XLogP6.85
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 6028558) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(/C=C/c2ccc(Cl)cc2)cc(-c2ccccc2)n2c1nc1ccccc12.
What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is OJAIDZYVROFIPL-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H16ClN3/c27-21-14-11-18(12-15-21)10-13-20-16-25(19-6-2-1-3-7-19)30-24-9-5-4-8-23(24)29-26(30)22(20)17-28/h1-16H/b13-10+.
What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 405.89 g/mol, XLogP of 6.85, 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-chlorophenyl)ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 6028558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).