2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine

C30H21F2N2O+ — CID 169282941

IUPAC2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)c(-c4cccc(-c5ccccc5)c4)cc32)c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C30H21F2N2O/c1-18-11-13-23-25-16-24(21-10-6-9-20(15-21)19-7-4-3-5-8-19)29(32)33-30(25)35-28(23)27(18)26-14-12-22(31)17-34(26)2/h3-17H,1-2H3/q+1
InChIKeyTXEYSXXJDVPMPL-UHFFFAOYSA-N
MW463.51 g/mol
LogP7.39
Rot. Bonds3

About 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 169282941) has the molecular formula C30H21F2N2O+ and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID169282941
Molecular FormulaC30H21F2N2O+
Molecular Weight463.51 g/mol
Exact Mass463.16
IUPAC Name2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)c(-c4cccc(-c5ccccc5)c4)cc32)c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C30H21F2N2O/c1-18-11-13-23-25-16-24(21-10-6-9-20(15-21)19-7-4-3-5-8-19)29(32)33-30(25)35-28(23)27(18)26-14-12-22(31)17-34(26)2/h3-17H,1-2H3/q+1
InChIKeyTXEYSXXJDVPMPL-UHFFFAOYSA-N
XLogP7.39
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123754359
2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164849663
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169283040
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
8-[3-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[4-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-[5-(2-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 159247511
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine (CID 169282941) is 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)c(-c4cccc(-c5ccccc5)c4)cc32)c1-c1ccc(F)c[n+]1C.
What is the InChIKey of 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is TXEYSXXJDVPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N2O/c1-18-11-13-23-25-16-24(21-10-6-9-20(15-21)19-7-4-3-5-8-19)29(32)33-30(25)35-28(23)27(18)26-14-12-22(31)17-34(26)2/h3-17H,1-2H3/q+1.
What are the key properties of 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 463.51 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 169282941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).