1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium

C30H29N2+ — CID 160701777

IUPAC1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
SMILESCc1cc(C(C)C)ccc1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C30H29N2/c1-21(2)25-16-19-27(22(3)20-25)30-31(4)28-12-8-9-13-29(28)32(30)26-17-14-24(15-18-26)23-10-6-5-7-11-23/h5-21H,1-4H3/q+1
InChIKeyYCHAOFUWIHVMHI-UHFFFAOYSA-N
MW417.58 g/mol
LogP7.22
Rot. Bonds4

About 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium

1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium (PubChem CID 160701777) has the molecular formula C30H29N2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
PubChem CID160701777
Molecular FormulaC30H29N2+
Molecular Weight417.58 g/mol
Exact Mass417.23
IUPAC Name1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
SMILESCc1cc(C(C)C)ccc1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C30H29N2/c1-21(2)25-16-19-27(22(3)20-25)30-31(4)28-12-8-9-13-29(28)32(30)26-17-14-24(15-18-26)23-10-6-5-7-11-23/h5-21H,1-4H3/q+1
InChIKeyYCHAOFUWIHVMHI-UHFFFAOYSA-N
XLogP7.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 57.22
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

1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
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
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
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
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium (CID 160701777) is 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium is Cc1cc(C(C)C)ccc1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium?
The InChIKey is YCHAOFUWIHVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2/c1-21(2)25-16-19-27(22(3)20-25)30-31(4)28-12-8-9-13-29(28)32(30)26-17-14-24(15-18-26)23-10-6-5-7-11-23/h5-21H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium?
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium has a molecular weight of 417.58 g/mol, XLogP of 7.22, 4 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-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 160701777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).