2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium

C33H28N3+ — CID 140847168

IUPAC2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cncc(-c2n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C33H28N3/c1-23-21-34-22-29(24(23)2)33-35(3)30-19-10-11-20-31(30)36(33)32-27(25-13-6-4-7-14-25)17-12-18-28(32)26-15-8-5-9-16-26/h4-22H,1-3H3/q+1
InChIKeyIBMOOTLVHFHQEI-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.47
Rot. Bonds4

About 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium

2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium (PubChem CID 140847168) has the molecular formula C33H28N3+ and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
PubChem CID140847168
Molecular FormulaC33H28N3+
Molecular Weight466.61 g/mol
Exact Mass466.23
IUPAC Name2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cncc(-c2n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C33H28N3/c1-23-21-34-22-29(24(23)2)33-35(3)30-19-10-11-20-31(30)36(33)32-27(25-13-6-4-7-14-25)17-12-18-28(32)26-15-8-5-9-16-26/h4-22H,1-3H3/q+1
InChIKeyIBMOOTLVHFHQEI-UHFFFAOYSA-N
XLogP7.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
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 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium (CID 140847168) is 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium is Cc1cncc(-c2n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]2C)c1C.
What is the InChIKey of 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The InChIKey is IBMOOTLVHFHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N3/c1-23-21-34-22-29(24(23)2)33-35(3)30-19-10-11-20-31(30)36(33)32-27(25-13-6-4-7-14-25)17-12-18-28(32)26-15-8-5-9-16-26/h4-22H,1-3H3/q+1.
What are the key properties of 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium has a molecular weight of 466.61 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 140847168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).