2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C36H37FNO+ — CID 166038210

IUPAC2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC(C6CCCC6)CC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C36H37FNO/c1-23-10-19-29-30-20-21-31(37)34(36(30)39-35(29)33(23)32-9-5-6-22-38(32)2)28-17-15-27(16-18-28)26-13-11-25(12-14-26)24-7-3-4-8-24/h5-6,9-10,15-22,24-26H,3-4,7-8,11-14H2,1-2H3/q+1
InChIKeyZKSHQVHTVMUTSG-UHFFFAOYSA-N
MW518.70 g/mol
LogP9.66
Rot. Bonds4

About 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166038210) has the molecular formula C36H37FNO+ and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166038210
Molecular FormulaC36H37FNO+
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC(C6CCCC6)CC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C36H37FNO/c1-23-10-19-29-30-20-21-31(37)34(36(30)39-35(29)33(23)32-9-5-6-22-38(32)2)28-17-15-27(16-18-28)26-13-11-25(12-14-26)24-7-3-4-8-24/h5-6,9-10,15-22,24-26H,3-4,7-8,11-14H2,1-2H3/q+1
InChIKeyZKSHQVHTVMUTSG-UHFFFAOYSA-N
XLogP9.66
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 59.66
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-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-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-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[6-[4-(4-cyclohexylcyclohexyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037812
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-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
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-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037907
2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037950
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[6-(6-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051175

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166038210) is 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCC(C6CCCC6)CC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is ZKSHQVHTVMUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FNO/c1-23-10-19-29-30-20-21-31(37)34(36(30)39-35(29)33(23)32-9-5-6-22-38(32)2)28-17-15-27(16-18-28)26-13-11-25(12-14-26)24-7-3-4-8-24/h5-6,9-10,15-22,24-26H,3-4,7-8,11-14H2,1-2H3/q+1.
What are the key properties of 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 518.70 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166038210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).