3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium

C27H23N2+ — CID 161260504

IUPAC3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
SMILESCc1ccccc1-c1n(-c2ccccc2)c2ccc(-c3ccccc3)cc2[n+]1C
InChIInChI=1S/C27H23N2/c1-20-11-9-10-16-24(20)27-28(2)26-19-22(21-12-5-3-6-13-21)17-18-25(26)29(27)23-14-7-4-8-15-23/h3-19H,1-2H3/q+1
InChIKeyQZNZMOYSMHEGGD-UHFFFAOYSA-N
MW375.50 g/mol
LogP6.10
Rot. Bonds3

About 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium

3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium (PubChem CID 161260504) has the molecular formula C27H23N2+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
PubChem CID161260504
Molecular FormulaC27H23N2+
Molecular Weight375.50 g/mol
Exact Mass375.19
IUPAC Name3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
SMILESCc1ccccc1-c1n(-c2ccccc2)c2ccc(-c3ccccc3)cc2[n+]1C
InChIInChI=1S/C27H23N2/c1-20-11-9-10-16-24(20)27-28(2)26-19-22(21-12-5-3-6-13-21)17-18-25(26)29(27)23-14-7-4-8-15-23/h3-19H,1-2H3/q+1
InChIKeyQZNZMOYSMHEGGD-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

1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
CID 157436828
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
CID 171043702
3-(4-methylphenyl)-6,9-diphenylcarbazole
CID 90290564
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
3-methyl-2-(2-methylphenyl)-1-phenylimidazo[4,5-b]pyrazin-3-ium
CID 162494344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium?
The IUPAC name of 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium (CID 161260504) is 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium is Cc1ccccc1-c1n(-c2ccccc2)c2ccc(-c3ccccc3)cc2[n+]1C.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium?
The InChIKey is QZNZMOYSMHEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2/c1-20-11-9-10-16-24(20)27-28(2)26-19-22(21-12-5-3-6-13-21)17-18-25(26)29(27)23-14-7-4-8-15-23/h3-19H,1-2H3/q+1.
What are the key properties of 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium?
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-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 3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium is sourced from PubChem (CID 161260504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).