2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium

C37H30N3+ — CID 123703734

IUPAC2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C37H30N3/c1-27-25-26-39(35(27)37-38(2)33-23-12-13-24-34(33)40(37)30-19-10-5-11-20-30)36-31(28-15-6-3-7-16-28)21-14-22-32(36)29-17-8-4-9-18-29/h3-26H,1-2H3/q+1
InChIKeyVLKVVGFXXXGXJI-UHFFFAOYSA-N
MW516.67 g/mol
LogP8.56
Rot. Bonds5

About 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium

2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 123703734) has the molecular formula C37H30N3+ and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID123703734
Molecular FormulaC37H30N3+
Molecular Weight516.67 g/mol
Exact Mass516.24
IUPAC Name2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C37H30N3/c1-27-25-26-39(35(27)37-38(2)33-23-12-13-24-34(33)40(37)30-19-10-5-11-20-30)36-31(28-15-6-3-7-16-28)21-14-22-32(36)29-17-8-4-9-18-29/h3-26H,1-2H3/q+1
InChIKeyVLKVVGFXXXGXJI-UHFFFAOYSA-N
XLogP8.56
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 58.56
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-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123181093
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylimidazol-3-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]pyridin-1-ium
CID 159722101
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 90380674

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium (CID 123703734) is 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium is Cc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is VLKVVGFXXXGXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N3/c1-27-25-26-39(35(27)37-38(2)33-23-12-13-24-34(33)40(37)30-19-10-5-11-20-30)36-31(28-15-6-3-7-16-28)21-14-22-32(36)29-17-8-4-9-18-29/h3-26H,1-2H3/q+1.
What are the key properties of 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 516.67 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 123703734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).