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

C40H38N3+ — CID 177293759

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

5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 177293759) has the molecular formula C40H38N3+ and a molecular weight of 560.77 g/mol. Its IUPAC name is 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 177293759
• Molecular Formula: C40H38N3+
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.31
• IUPAC Name: 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: [C-]#[N+]c1ccc2c(c1)n(C)c(-c1ccccc1C)[n+]2-c1c(C(C)C)cc(-c2ccc(-c3ccccc3)cc2)cc1C(C)C
• InChI: InChI=1S/C40H38N3/c1-26(2)35-23-32(31-19-17-30(18-20-31)29-14-9-8-10-15-29)24-36(27(3)4)39(35)43-37-22-21-33(41-6)25-38(37)42(7)40(43)34-16-12-11-13-28(34)5/h8-27H,1-5,7H3/q+1
• InChIKey: IYITWSSNTRFXQC-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 13.17 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 177293759) is 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

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

The canonical SMILES for 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is [C-]#[N+]c1ccc2c(c1)n(C)c(-c1ccccc1C)[n+]2-c1c(C(C)C)cc(-c2ccc(-c3ccccc3)cc2)cc1C(C)C.

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

The InChIKey is IYITWSSNTRFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N3/c1-26(2)35-23-32(31-19-17-30(18-20-31)29-14-9-8-10-15-29)24-36(27(3)4)39(35)43-37-22-21-33(41-6)25-38(37)42(7)40(43)34-16-12-11-13-28(34)5/h8-27H,1-5,7H3/q+1.

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

5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 560.77 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 177293759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).