2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C32H22F2N3O+ — CID 153464366

IUPAC2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H22F2N3O/c1-19-18-23(33)29-22-16-17-27(34)35-31(22)38-30(29)28(19)32-36(2)25-14-8-9-15-26(25)37(32)24-13-7-6-12-21(24)20-10-4-3-5-11-20/h3-18H,1-2H3/q+1
InChIKeyZHULDQQLRXBHLA-UHFFFAOYSA-N
MW502.54 g/mol
LogP7.67
Rot. Bonds3

About 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464366) has the molecular formula C32H22F2N3O+ and a molecular weight of 502.54 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464366
Molecular FormulaC32H22F2N3O+
Molecular Weight502.54 g/mol
Exact Mass502.17
IUPAC Name2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H22F2N3O/c1-19-18-23(33)29-22-16-17-27(34)35-31(22)38-30(29)28(19)32-36(2)25-14-8-9-15-26(25)37(32)24-13-7-6-12-21(24)20-10-4-3-5-11-20/h3-18H,1-2H3/q+1
InChIKeyZHULDQQLRXBHLA-UHFFFAOYSA-N
XLogP7.67
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 57.67
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
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
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxamide
CID 57603098
3-dibenzofuran-2-yl-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide
CID 58178791
3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide
CID 66900590
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-2-benzofuran-1-yl]aniline
CID 67824750
7-[4-[4-(4-Fluorophenyl)-6-phenylpyrimidin-2-yl]phenyl]-10-naphtho[2,1-b][1]benzofuran-5-ylbenzo[c]carbazole
CID 89590550

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464366) is 2,5-difluoro-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 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZHULDQQLRXBHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N3O/c1-19-18-23(33)29-22-16-17-27(34)35-31(22)38-30(29)28(19)32-36(2)25-14-8-9-15-26(25)37(32)24-13-7-6-12-21(24)20-10-4-3-5-11-20/h3-18H,1-2H3/q+1.
What are the key properties of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 502.54 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).