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

C34H24F2N3O+ — CID 153464815

IUPAC7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=1S/C34H24F2N3O/c1-21-18-27-29(40-33-31(27)28(35)20-30(36)37-33)19-26(21)34-38(2)16-17-39(34)32-24(22-10-5-3-6-11-22)14-9-15-25(32)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1
InChIKeyZQWBXTXNYFNLLY-UHFFFAOYSA-N
MW528.58 g/mol
LogP8.18
Rot. Bonds4

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

7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464815) has the molecular formula C34H24F2N3O+ and a molecular weight of 528.58 g/mol. Its IUPAC name is 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464815
Molecular FormulaC34H24F2N3O+
Molecular Weight528.58 g/mol
Exact Mass528.19
IUPAC Name7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=1S/C34H24F2N3O/c1-21-18-27-29(40-33-31(27)28(35)20-30(36)37-33)19-26(21)34-38(2)16-17-39(34)32-24(22-10-5-3-6-11-22)14-9-15-25(32)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1
InChIKeyZQWBXTXNYFNLLY-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

6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240
2-{3-[3-(Benzofuran-2-yl)-4-fluorophenyl]-8-fluoroimidazo[1,2-alpha]pyridin-7-yl}propan-2-ol
CID 9978542
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
N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 50992089
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
CID 56974113
N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
CID 57117232
N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
CID 57259208

Frequently Asked Questions

What is the IUPAC name of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464815) is 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)cc(F)c12.
What is the InChIKey of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZQWBXTXNYFNLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N3O/c1-21-18-27-29(40-33-31(27)28(35)20-30(36)37-33)19-26(21)34-38(2)16-17-39(34)32-24(22-10-5-3-6-11-22)14-9-15-25(32)23-12-7-4-8-13-23/h3-20H,1-2H3/q+1.
What are the key properties of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-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 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).