6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

C34H23FN3O2+ — CID 164849703

IUPAC6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ncccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H23FN3O2/c1-20-10-12-23-24-13-14-27(35)30(21-11-15-28-26(19-21)25-9-6-16-36-33(25)39-28)32(24)40-31(23)29(20)34-37(2)17-18-38(34)22-7-4-3-5-8-22/h3-19H,1-2H3/q+1
InChIKeyLUGDVDZVNKKTEV-UHFFFAOYSA-N
MW524.58 g/mol
LogP8.28
Rot. Bonds3

About 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849703) has the molecular formula C34H23FN3O2+ and a molecular weight of 524.58 g/mol. Its IUPAC name is 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID164849703
Molecular FormulaC34H23FN3O2+
Molecular Weight524.58 g/mol
Exact Mass524.18
IUPAC Name6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ncccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C34H23FN3O2/c1-20-10-12-23-24-13-14-27(35)30(21-11-15-28-26(19-21)25-9-6-16-36-33(25)39-28)32(24)40-31(23)29(20)34-37(2)17-18-38(34)22-7-4-3-5-8-22/h3-19H,1-2H3/q+1
InChIKeyLUGDVDZVNKKTEV-UHFFFAOYSA-N
XLogP8.28
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluoro-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)benzofuran-5-yl)-2-methoxy-4-methyl-N-(1-(pyrimidin-2-yl)cyclopropyl)benzamide
CID 71680015
2-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 156014691
Fasn-IN-5
CID 57519543
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-[3-(1-Benzofuran-5-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 177376547
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240
N,2-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-benzofuran-5-carboxamide
CID 72862890
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 164849703) is 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3c(-c4ccc5oc6ncccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is LUGDVDZVNKKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23FN3O2/c1-20-10-12-23-24-13-14-27(35)30(21-11-15-28-26(19-21)25-9-6-16-36-33(25)39-28)32(24)40-31(23)29(20)34-37(2)17-18-38(34)22-7-4-3-5-8-22/h3-19H,1-2H3/q+1.
What are the key properties of 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?
6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 524.58 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).