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

C69H73N4+ — CID 170120247

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

5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium (PubChem CID 170120247) has the molecular formula C69H73N4+ and a molecular weight of 958.37 g/mol. Its IUPAC name is 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium
• PubChem CID: 170120247
• Molecular Formula: C69H73N4+
• Molecular Weight: 958.37 g/mol
• Exact Mass: 957.58
• IUPAC Name: 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium
• SMILES: Cc1cc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)cc1-c1ccc2c(c1)[n+](C)c(-c1cc(C(C)C)ccc1C)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C69H73N4/c1-41(2)51-30-29-46(11)61(35-51)69-71(14)65-40-52(31-32-64(65)73(69)67-57(44(7)8)38-54(39-58(67)45(9)10)50-25-19-16-20-26-50)59-33-48(13)60(34-47(59)12)68-70-62-27-21-22-28-63(62)72(68)66-55(42(3)4)36-53(37-56(66)43(5)6)49-23-17-15-18-24-49/h15-45H,1-14H3/q+1
• InChIKey: YJXGUIDXWVVIEG-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 26.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.37
LogP ≤ 5	18.67
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 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium?

The IUPAC name of 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium (CID 170120247) is 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium.

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

The canonical SMILES for 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium is Cc1cc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)cc1-c1ccc2c(c1)[n+](C)c(-c1cc(C(C)C)ccc1C)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.

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

The InChIKey is YJXGUIDXWVVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73N4/c1-41(2)51-30-29-46(11)61(35-51)69-71(14)65-40-52(31-32-64(65)73(69)67-57(44(7)8)38-54(39-58(67)45(9)10)50-25-19-16-20-26-50)59-33-48(13)60(34-47(59)12)68-70-62-27-21-22-28-63(62)72(68)66-55(42(3)4)36-53(37-56(66)43(5)6)49-23-17-15-18-24-49/h15-45H,1-14H3/q+1.

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

5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium has a molecular weight of 958.37 g/mol, XLogP of 18.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium is sourced from PubChem (CID 170120247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).