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

C39H39N2+ — CID 158086759

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

1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 158086759) has the molecular formula C39H39N2+ and a molecular weight of 535.76 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 158086759
• Molecular Formula: C39H39N2+
• Molecular Weight: 535.76 g/mol
• Exact Mass: 535.31
• IUPAC Name: 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1ccc(-c2ccccc2)cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C39H39N2/c1-26(2)33-24-32(30-17-11-8-12-18-30)25-34(27(3)4)38(33)41-37-20-14-13-19-36(37)40(6)39(41)35-23-31(22-21-28(35)5)29-15-9-7-10-16-29/h7-27H,1-6H3/q+1
• InChIKey: PDZJDFKPEYXGBJ-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.76
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 158086759) is 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

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

The canonical SMILES for 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1ccc(-c2ccccc2)cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.

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

The InChIKey is PDZJDFKPEYXGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N2/c1-26(2)33-24-32(30-17-11-8-12-18-30)25-34(27(3)4)38(33)41-37-20-14-13-19-36(37)40(6)39(41)35-23-31(22-21-28(35)5)29-15-9-7-10-16-29/h7-27H,1-6H3/q+1.

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

1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 535.76 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 158086759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).