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

C34H24F2N3O+ — CID 153464826

IUPAC8-[1-(2,6-diphenylphenyl)-3-methylimidazol-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)cc[n+]1C
InChIInChI=1S/C34H24F2N3O/c1-21-16-17-26-30-27(35)20-28(36)37-33(30)40-32(26)29(21)34-38(2)18-19-39(34)31-24(22-10-5-3-6-11-22)14-9-15-25(31)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1
InChIKeyBIJSLZVUGBAXHW-UHFFFAOYSA-N
MW528.58 g/mol
LogP8.18
Rot. Bonds4

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

8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464826) has the molecular formula C34H24F2N3O+ and a molecular weight of 528.58 g/mol. Its IUPAC name is 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464826
Molecular FormulaC34H24F2N3O+
Molecular Weight528.58 g/mol
Exact Mass528.19
IUPAC Name8-[1-(2,6-diphenylphenyl)-3-methylimidazol-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)cc[n+]1C
InChIInChI=1S/C34H24F2N3O/c1-21-16-17-26-30-27(35)20-28(36)37-33(30)40-32(26)29(21)34-38(2)18-19-39(34)31-24(22-10-5-3-6-11-22)14-9-15-25(31)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1
InChIKeyBIJSLZVUGBAXHW-UHFFFAOYSA-N
XLogP8.18
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 58.18
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
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CID 71699623
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
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
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
N-[2-[5-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-2,2,2-trifluoroacetamide
CID 88482697
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine
CID 121474120
4-[10-[4-(2,6-Difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388990
4-[10-(2,6-Difluoro-3-pyridinyl)anthracen-9-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388991
1-(2-Dibenzofuran-4-yl-6-propan-2-ylphenyl)-2-(4-fluorophenyl)imidazole
CID 144582835

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-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-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464826) is 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-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-methylimidazol-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-methylimidazol-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)cc[n+]1C.
What is the InChIKey of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BIJSLZVUGBAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N3O/c1-21-16-17-26-30-27(35)20-28(36)37-33(30)40-32(26)29(21)34-38(2)18-19-39(34)31-24(22-10-5-3-6-11-22)14-9-15-25(31)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1.
What are the key properties of 8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 528.58 g/mol, XLogP of 8.18, 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]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).