2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C32H23FN3O+ — CID 153464436

IUPAC2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H23FN3O/c1-20-16-17-23-24-18-19-28(33)34-31(24)37-30(23)29(20)32-35(2)26-14-8-9-15-27(26)36(32)25-13-7-6-12-22(25)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1
InChIKeyRHLPQCOCPBNBIE-UHFFFAOYSA-N
MW484.55 g/mol
LogP7.53
Rot. Bonds3

About 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464436) has the molecular formula C32H23FN3O+ and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464436
Molecular FormulaC32H23FN3O+
Molecular Weight484.55 g/mol
Exact Mass484.18
IUPAC Name2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H23FN3O/c1-20-16-17-23-24-18-19-28(33)34-31(24)37-30(23)29(20)32-35(2)26-14-8-9-15-27(26)36(32)25-13-7-6-12-22(25)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1
InChIKeyRHLPQCOCPBNBIE-UHFFFAOYSA-N
XLogP7.53
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678
Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
6-Fluoro-1-[1-(3-methoxy-2-methylbenzoyl)piperidin-4-YL]-2-phenyl-1H-1,3-benzodiazole
CID 46091576
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione, ethoxy-
CID 3085938
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-1-benzofuran-2-yl]aniline
CID 19022768
Tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022789
Methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022812
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxamide
CID 57603098

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464436) is 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RHLPQCOCPBNBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN3O/c1-20-16-17-23-24-18-19-28(33)34-31(24)37-30(23)29(20)32-35(2)26-14-8-9-15-27(26)36(32)25-13-7-6-12-22(25)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1.
What are the key properties of 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 484.55 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).