1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium

C132H147N6+3 — CID 161496416

About 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium

1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium (PubChem CID 161496416) has the molecular formula C132H147N6+3 and a molecular weight of 1826.72 g/mol. Its IUPAC name is 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium
• PubChem CID: 161496416
• Molecular Formula: C132H147N6+3
• Molecular Weight: 1826.72 g/mol
• Exact Mass: 1825.22
• IUPAC Name: 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium
• SMILES: Cc1c(-n2c(C)[n+](-c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)C.Cc1c(-n2c(C)[n+](-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)C.[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2-[n+]2c(C)n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C49H59N2.C42H45N2.C41H43N2/c1-32-41(49(12,13)14)30-38(48(9,10)11)31-44(32)50-33(2)51(43-21-16-15-20-42(43)50)45-39(34-22-26-36(27-23-34)46(3,4)5)18-17-19-40(45)35-24-28-37(29-25-35)47(6,7)8;1-28-17-15-20-32(25-28)35-22-16-21-34(31-18-11-10-12-19-31)40(35)44-30(3)43(37-23-13-14-24-38(37)44)39-27-33(41(4,5)6)26-36(29(39)2)42(7,8)9;1-28-35(41(6,7)8)26-32(40(3,4)5)27-38(28)42-29(2)43(37-25-16-15-24-36(37)42)39-33(30-18-11-9-12-19-30)22-17-23-34(39)31-20-13-10-14-21-31/h15-31H,1-14H3;10-27H,1-9H3;9-27H,1-8H3/q3*+1/i;10D,11D,12D,15D,17D,18D,19D,20D,25D
• InChIKey: MIKLLDLJBGEHBE-JTEZADPESA-N
• XLogP: 34.26
• TPSA: 26.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1826.72
LogP ≤ 5	34.26
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-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium?

The IUPAC name of 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium (CID 161496416) is 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium.

What is the SMILES notation for 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium?

The canonical SMILES for 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium is Cc1c(-n2c(C)[n+](-c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)C.Cc1c(-n2c(C)[n+](-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)C.[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2-[n+]2c(C)n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium?

The InChIKey is MIKLLDLJBGEHBE-JTEZADPESA-N. The full InChI is InChI=1S/C49H59N2.C42H45N2.C41H43N2/c1-32-41(49(12,13)14)30-38(48(9,10)11)31-44(32)50-33(2)51(43-21-16-15-20-42(43)50)45-39(34-22-26-36(27-23-34)46(3,4)5)18-17-19-40(45)35-24-28-37(29-25-35)47(6,7)8;1-28-17-15-20-32(25-28)35-22-16-21-34(31-18-11-10-12-19-31)40(35)44-30(3)43(37-23-13-14-24-38(37)44)39-27-33(41(4,5)6)26-36(29(39)2)42(7,8)9;1-28-35(41(6,7)8)26-32(40(3,4)5)27-38(28)42-29(2)43(37-25-16-15-24-36(37)42)39-33(30-18-11-9-12-19-30)22-17-23-34(39)31-20-13-10-14-21-31/h15-31H,1-14H3;10-27H,1-9H3;9-27H,1-8H3/q3*+1/i;10D,11D,12D,15D,17D,18D,19D,20D,25D;.

What are the key properties of 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium?

1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium has a molecular weight of 1826.72 g/mol, XLogP of 34.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(4-tert-butylphenyl)phenyl]-3-(3,5-ditert-butyl-2-methylphenyl)-2-methylbenzimidazol-1-ium;1-(3,5-ditert-butyl-2-methylphenyl)-3-(2,6-diphenylphenyl)-2-methylbenzimidazol-3-ium;1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzimidazol-3-ium is sourced from PubChem (CID 161496416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).