8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C38H26F2N3O+ — CID 153464379

IUPAC8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C38H26F2N3O/c1-23-20-21-28-34-29(39)22-32(40)41-37(34)44-36(28)33(23)38-42(2)30-18-9-10-19-31(30)43(38)35-26(24-12-5-3-6-13-24)16-11-17-27(35)25-14-7-4-8-15-25/h3-22H,1-2H3/q+1
InChIKeyJVZDVUBDIQSSNK-UHFFFAOYSA-N
MW578.64 g/mol
LogP9.34
Rot. Bonds4

About 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464379) has the molecular formula C38H26F2N3O+ and a molecular weight of 578.64 g/mol. Its IUPAC name is 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464379
Molecular FormulaC38H26F2N3O+
Molecular Weight578.64 g/mol
Exact Mass578.20
IUPAC Name8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C38H26F2N3O/c1-23-20-21-28-34-29(39)22-32(40)41-37(34)44-36(28)33(23)38-42(2)30-18-9-10-19-31(30)43(38)35-26(24-12-5-3-6-13-24)16-11-17-27(35)25-14-7-4-8-15-25/h3-22H,1-2H3/q+1
InChIKeyJVZDVUBDIQSSNK-UHFFFAOYSA-N
XLogP9.34
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 59.34
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
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
3-Dibenzofuran-3-yl-9-[4-[4-(4-fluorophenyl)quinazolin-2-yl]phenyl]carbazole
CID 90129267
5-[4-(6-Fluoro-2-phenylbenzimidazol-1-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 90324675

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464379) is 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is JVZDVUBDIQSSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F2N3O/c1-23-20-21-28-34-29(39)22-32(40)41-37(34)44-36(28)33(23)38-42(2)30-18-9-10-19-31(30)43(38)35-26(24-12-5-3-6-13-24)16-11-17-27(35)25-14-7-4-8-15-25/h3-22H,1-2H3/q+1.
What are the key properties of 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 578.64 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).