2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile

C25H23N3 — CID 84571433

IUPAC2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2C#N)cc1
InChIInChI=1S/C25H23N3/c1-25(2,3)21-14-12-18(13-15-21)24-27-22-10-6-7-11-23(22)28(24)17-20-9-5-4-8-19(20)16-26/h4-15H,17H2,1-3H3
InChIKeyQNPMUZXHYXIBPT-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.92
Rot. Bonds3

About 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile

2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 84571433) has the molecular formula C25H23N3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile
PubChem CID84571433
Molecular FormulaC25H23N3
Molecular Weight365.48 g/mol
Exact Mass365.19
IUPAC Name2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2C#N)cc1
InChIInChI=1S/C25H23N3/c1-25(2,3)21-14-12-18(13-15-21)24-27-22-10-6-7-11-23(22)28(24)17-20-9-5-4-8-19(20)16-26/h4-15H,17H2,1-3H3
InChIKeyQNPMUZXHYXIBPT-UHFFFAOYSA-N
XLogP5.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile (CID 84571433) is 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile is CC(C)(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is QNPMUZXHYXIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3/c1-25(2,3)21-14-12-18(13-15-21)24-27-22-10-6-7-11-23(22)28(24)17-20-9-5-4-8-19(20)16-26/h4-15H,17H2,1-3H3.
What are the key properties of 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile?
2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 365.48 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 84571433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).