8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C34H25FN3O+ — CID 153464596

IUPAC8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H25FN3O/c1-22-16-17-27-28-18-19-29(35)36-33(28)39-32(27)30(22)34-37(2)20-21-38(34)31-25(23-10-5-3-6-11-23)14-9-15-26(31)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyRBWXGQINXKVWOJ-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.04
Rot. Bonds4

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

8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464596) has the molecular formula C34H25FN3O+ and a molecular weight of 510.59 g/mol. Its IUPAC name is 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464596
Molecular FormulaC34H25FN3O+
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H25FN3O/c1-22-16-17-27-28-18-19-29(35)36-33(28)39-32(27)30(22)34-37(2)20-21-38(34)31-25(23-10-5-3-6-11-23)14-9-15-26(31)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyRBWXGQINXKVWOJ-UHFFFAOYSA-N
XLogP8.04
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.04
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

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
4-[Amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 10413604
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993190
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-3-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993243
3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide
CID 18993247
5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543
2-[5-[(2-Butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
CID 67880830
2-(1,4,5,6-Tetrahydropyrimidin-2-yl)-6-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]phenyl]imidazo[1,2-a]pyridine
CID 71533057
N-(5-fluoro-1-benzofuran-2-yl)-N-[(1S)-1-[5-(2-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]formamide
CID 88206315

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464596) is 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C.
What is the InChIKey of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RBWXGQINXKVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN3O/c1-22-16-17-27-28-18-19-29(35)36-33(28)39-32(27)30(22)34-37(2)20-21-38(34)31-25(23-10-5-3-6-11-23)14-9-15-26(31)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1.
What are the key properties of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 510.59 g/mol, XLogP of 8.04, 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-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).