2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium

C37H35N2+ — CID 158993056

IUPAC2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1n(-c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)ccc2[n+]1C
InChIInChI=1S/C37H35N2/c1-26-16-20-31(37(2,3)4)25-33(26)36-38(5)34-23-19-30(28-14-10-7-11-15-28)24-35(34)39(36)32-21-17-29(18-22-32)27-12-8-6-9-13-27/h6-25H,1-5H3/q+1
InChIKeyUPKOEBKHCCBTQQ-UHFFFAOYSA-N
MW507.70 g/mol
LogP9.06
Rot. Bonds4

About 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium

2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium (PubChem CID 158993056) has the molecular formula C37H35N2+ and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
PubChem CID158993056
Molecular FormulaC37H35N2+
Molecular Weight507.70 g/mol
Exact Mass507.28
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1n(-c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)ccc2[n+]1C
InChIInChI=1S/C37H35N2/c1-26-16-20-31(37(2,3)4)25-33(26)36-38(5)34-23-19-30(28-14-10-7-11-15-28)24-35(34)39(36)32-21-17-29(18-22-32)27-12-8-6-9-13-27/h6-25H,1-5H3/q+1
InChIKeyUPKOEBKHCCBTQQ-UHFFFAOYSA-N
XLogP9.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
CID 160726148
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,4-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,5-dimethylphenyl)-1-methyl-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;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 160805817
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
3-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-3-cyclopentyl-1-methyl-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-1,3-dimethyl-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-naphthalen-1-yl-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium;2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-phenyl-5-propan-2-ylbenzimidazol-1-ium
CID 159889842
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium (CID 158993056) is 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium is Cc1ccc(C(C)(C)C)cc1-c1n(-c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)ccc2[n+]1C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium?
The InChIKey is UPKOEBKHCCBTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N2/c1-26-16-20-31(37(2,3)4)25-33(26)36-38(5)34-23-19-30(28-14-10-7-11-15-28)24-35(34)39(36)32-21-17-29(18-22-32)27-12-8-6-9-13-27/h6-25H,1-5H3/q+1.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium?
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium has a molecular weight of 507.70 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 158993056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).