2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium

C36H31FNO+ — CID 166038359

IUPAC2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCC5)cc4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C36H31FNO/c1-23-12-17-29-30-18-19-31(37)34(27-15-13-26(14-16-27)24-10-6-7-11-24)36(30)39-35(29)33(23)32-22-28(20-21-38(32)2)25-8-4-3-5-9-25/h3-5,8-9,12-22,24H,6-7,10-11H2,1-2H3/q+1
InChIKeyFSOHJTLFOROBAG-UHFFFAOYSA-N
MW512.65 g/mol
LogP9.52
Rot. Bonds4

About 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium

2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium (PubChem CID 166038359) has the molecular formula C36H31FNO+ and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
PubChem CID166038359
Molecular FormulaC36H31FNO+
Molecular Weight512.65 g/mol
Exact Mass512.24
IUPAC Name2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCC5)cc4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C36H31FNO/c1-23-12-17-29-30-18-19-31(37)34(27-15-13-26(14-16-27)24-10-6-7-11-24)36(30)39-35(29)33(23)32-22-28(20-21-38(32)2)25-8-4-3-5-9-25/h3-5,8-9,12-22,24H,6-7,10-11H2,1-2H3/q+1
InChIKeyFSOHJTLFOROBAG-UHFFFAOYSA-N
XLogP9.52
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium with MolForge

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Related Compounds

2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 166038438
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium
CID 166038392
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium (CID 166038359) is 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCC5)cc4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium?
The InChIKey is FSOHJTLFOROBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FNO/c1-23-12-17-29-30-18-19-31(37)34(27-15-13-26(14-16-27)24-10-6-7-11-24)36(30)39-35(29)33(23)32-22-28(20-21-38(32)2)25-8-4-3-5-9-25/h3-5,8-9,12-22,24H,6-7,10-11H2,1-2H3/q+1.
What are the key properties of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium?
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium has a molecular weight of 512.65 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium is sourced from PubChem (CID 166038359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).