1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium

C27H23N2+ — CID 165169400

IUPAC1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C27H23N2/c1-20-28(2)25-18-9-10-19-26(25)29(20)27-23(21-12-5-3-6-13-21)16-11-17-24(27)22-14-7-4-8-15-22/h3-19H,1-2H3/q+1
InChIKeyJDZKWRLPOIXMBS-UHFFFAOYSA-N
MW375.50 g/mol
LogP6.10
Rot. Bonds3

About 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium

1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium (PubChem CID 165169400) has the molecular formula C27H23N2+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
PubChem CID165169400
Molecular FormulaC27H23N2+
Molecular Weight375.50 g/mol
Exact Mass375.19
IUPAC Name1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C27H23N2/c1-20-28(2)25-18-9-10-19-26(25)29(20)27-23(21-12-5-3-6-13-21)16-11-17-24(27)22-14-7-4-8-15-22/h3-19H,1-2H3/q+1
InChIKeyJDZKWRLPOIXMBS-UHFFFAOYSA-N
XLogP6.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 56.10
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-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium
CID 123788135
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
9-[2-(2-chlorophenyl)-6-phenylphenyl]carbazole
CID 170664502
1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
CID 15499449
1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
CID 153276009
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium (CID 165169400) is 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium is Cc1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium?
The InChIKey is JDZKWRLPOIXMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2/c1-20-28(2)25-18-9-10-19-26(25)29(20)27-23(21-12-5-3-6-13-21)16-11-17-24(27)22-14-7-4-8-15-22/h3-19H,1-2H3/q+1.
What are the key properties of 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium?
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium has a molecular weight of 375.50 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 165169400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).