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

C33H28N3+ — CID 140847323

IUPAC1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1)n(C)c(-c1cnccc1C)[n+]2-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C33H28N3/c1-23-17-18-30-31(21-23)35(3)33(29-22-34-20-19-24(29)2)36(30)32-27(25-11-6-4-7-12-25)15-10-16-28(32)26-13-8-5-9-14-26/h4-22H,1-3H3/q+1
InChIKeyRCCSNAWUWKHYQH-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.47
Rot. Bonds4

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

1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium (PubChem CID 140847323) has the molecular formula C33H28N3+ and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium
PubChem CID140847323
Molecular FormulaC33H28N3+
Molecular Weight466.61 g/mol
Exact Mass466.23
IUPAC Name1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1)n(C)c(-c1cnccc1C)[n+]2-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C33H28N3/c1-23-17-18-30-31(21-23)35(3)33(29-22-34-20-19-24(29)2)36(30)32-27(25-11-6-4-7-12-25)15-10-16-28(32)26-13-8-5-9-14-26/h4-22H,1-3H3/q+1
InChIKeyRCCSNAWUWKHYQH-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'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-2-(2-methylphenyl)benzimidazol-1-ium
CID 161298586
3-[3-[4-[3,5-bis(4-methyl-3-pyridinyl)phenyl]-2,5-diphenylphenyl]-5-(4-methyl-3-pyridinyl)phenyl]-4-methylpyridine
CID 59609405
5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 177293759
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
7,9-dimethyl-1-phenylcarbazole
CID 118392012
ethane;3-(2-methylphenyl)pyridine;bis(3-(4-methylphenyl)pyridine);4-(2-methylphenyl)pyridine;4-(3-methylphenyl)pyridine;4-(4-methylphenyl)pyridine
CID 159010834
1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
5-methyl-7-phenylpyrido[4,3-b]indole
CID 155583386
4-methyl-3-[4-[10-[4-(4-methyl-3-pyridinyl)phenyl]-2-naphthalen-1-ylanthracen-9-yl]phenyl]pyridine
CID 122642523
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346
3-(3,5-dimethylphenyl)-4-methylpyridine
CID 102097764
1,4-bis[3,5-bis(2-methylphenyl)phenyl]-2,5-diphenylbenzene;3-[3-[4-[3,5-bis(4-methyl-3-pyridinyl)phenyl]-2,5-diphenylphenyl]-5-(4-methyl-3-pyridinyl)phenyl]-4-methylpyridine;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-2,5-diphenylphenyl]-2,6-dipyridin-2-ylpyridine
CID 159441039

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium (CID 140847323) is 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium is Cc1ccc2c(c1)n(C)c(-c1cnccc1C)[n+]2-c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium?
The InChIKey is RCCSNAWUWKHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N3/c1-23-17-18-30-31(21-23)35(3)33(29-22-34-20-19-24(29)2)36(30)32-27(25-11-6-4-7-12-25)15-10-16-28(32)26-13-8-5-9-14-26/h4-22H,1-3H3/q+1.
What are the key properties of 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium?
1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-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 1-(2,6-diphenylphenyl)-3,5-dimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-1-ium is sourced from PubChem (CID 140847323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).