5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one

C36H34N4O — CID 140864747

About 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one

5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 140864747) has the molecular formula C36H34N4O and a molecular weight of 538.70 g/mol. Its IUPAC name is 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 140864747
• Molecular Formula: C36H34N4O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.27
• IUPAC Name: 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: CC(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)c[nH]c2=O)n3-c2ccccc2)c1
• InChI: InChI=1S/C36H34N4O/c1-23(2)24-18-25(20-26(19-24)31-15-9-10-17-37-31)29-14-11-16-32-33(29)39-34(40(32)28-12-7-6-8-13-28)30-21-27(36(3,4)5)22-38-35(30)41/h6-23H,1-5H3,(H,38,41)
• InChIKey: IGOVVFMPVYSWFC-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one (CID 140864747) is 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one is CC(C)c1cc(-c2ccccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)c[nH]c2=O)n3-c2ccccc2)c1.

What is the InChIKey of 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is IGOVVFMPVYSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O/c1-23(2)24-18-25(20-26(19-24)31-15-9-10-17-37-31)29-14-11-16-32-33(29)39-34(40(32)28-12-7-6-8-13-28)30-21-27(36(3,4)5)22-38-35(30)41/h6-23H,1-5H3,(H,38,41).

What are the key properties of 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one?

5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 538.70 g/mol, XLogP of 8.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[1-phenyl-4-(3-propan-2-yl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 140864747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).