1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile

C42H38N3O+ — CID 177293843

About 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile

1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile (PubChem CID 177293843) has the molecular formula C42H38N3O+ and a molecular weight of 600.79 g/mol. Its IUPAC name is 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile
• PubChem CID: 177293843
• Molecular Formula: C42H38N3O+
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.30
• IUPAC Name: 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile
• SMILES: Cc1ccc2occc2c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2c(C#N)cccc2[n+]1C
• InChI: InChI=1S/C42H38N3O/c1-26(2)35-23-33(31-18-16-30(17-19-31)29-11-8-7-9-12-29)24-36(27(3)4)41(35)45-40-32(25-43)13-10-14-37(40)44(6)42(45)39-28(5)15-20-38-34(39)21-22-46-38/h7-24,26-27H,1-6H3/q+1
• InChIKey: CZKBIBOOBMOTBD-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 45.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The IUPAC name of 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile (CID 177293843) is 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile.

What is the SMILES notation for 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The canonical SMILES for 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile is Cc1ccc2occc2c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2c(C#N)cccc2[n+]1C.

What is the InChIKey of 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The InChIKey is CZKBIBOOBMOTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N3O/c1-26(2)35-23-33(31-18-16-30(17-19-31)29-11-8-7-9-12-29)24-36(27(3)4)41(35)45-40-32(25-43)13-10-14-37(40)44(6)42(45)39-28(5)15-20-38-34(39)21-22-46-38/h7-24,26-27H,1-6H3/q+1.

What are the key properties of 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile has a molecular weight of 600.79 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile is sourced from PubChem (CID 177293843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).