1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole

C33H28N3+ — CID 3076323

IUPAC1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
SMILESCc1cc2nc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)n(C)c2cc1C
InChIInChI=1S/C33H28N3/c1-23-19-29-32(20-24(23)2)35(3)33(34-29)36-30(26-15-9-5-10-16-26)21-28(25-13-7-4-8-14-25)22-31(36)27-17-11-6-12-18-27/h4-22H,1-3H3/q+1
InChIKeyWAYQXAXAYCWVKA-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.47
Rot. Bonds4

About 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole

1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole (PubChem CID 3076323) has the molecular formula C33H28N3+ and a molecular weight of 466.61 g/mol. Its IUPAC name is 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole.

Molecular Properties

Compound Name1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
PubChem CID3076323
Molecular FormulaC33H28N3+
Molecular Weight466.61 g/mol
Exact Mass466.23
IUPAC Name1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
SMILESCc1cc2nc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)n(C)c2cc1C
InChIInChI=1S/C33H28N3/c1-23-19-29-32(20-24(23)2)35(3)33(34-29)36-30(26-15-9-5-10-16-26)21-28(25-13-7-4-8-14-25)22-31(36)27-17-11-6-12-18-27/h4-22H,1-3H3/q+1
InChIKeyWAYQXAXAYCWVKA-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-methyl-5-nitro-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
CID 4207420
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
3-methyl-5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,2-thiazole
CID 3337384
2,4,6-triphenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 44888468
1,5,6-trimethylbenzimidazol-2-amine;hydrochloride
CID 72710310
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
2-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)phenyl]-6,7-dimethyl-3-phenylquinoxaline
CID 58299261
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2-[3,5-bis(6,7-dimethyl-3-phenylquinoxalin-2-yl)phenyl]-6,7-dimethyl-3-phenylquinoxaline
CID 18504282
N,1,3,6,7-pentamethylquinoxalin-2-imine
CID 142206053
3-hydroxy-6,7-dimethyl-2-phenylpyrrolo[1,2-a]benzimidazol-1-one
CID 110273804

Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The IUPAC name of 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole (CID 3076323) is 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole.
What is the SMILES notation for 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The canonical SMILES for 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole is Cc1cc2nc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)n(C)c2cc1C.
What is the InChIKey of 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
The InChIKey is WAYQXAXAYCWVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N3/c1-23-19-29-32(20-24(23)2)35(3)33(34-29)36-30(26-15-9-5-10-16-26)21-28(25-13-7-4-8-14-25)22-31(36)27-17-11-6-12-18-27/h4-22H,1-3H3/q+1.
What are the key properties of 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole?
1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole 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 1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole is sourced from PubChem (CID 3076323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).