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

C37H39FNO+ — CID 166037759

IUPAC2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCC(C6CCCCC6)C5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H39FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-7,13-22,25,28-29H,3-5,8-12,23H2,1-2H3/q+1
InChIKeyPQXGJSAINDNIBR-UHFFFAOYSA-N
MW532.72 g/mol
LogP10.05
Rot. Bonds4

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

2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037759) has the molecular formula C37H39FNO+ and a molecular weight of 532.72 g/mol. Its IUPAC name is 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037759
Molecular FormulaC37H39FNO+
Molecular Weight532.72 g/mol
Exact Mass532.30
IUPAC Name2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCC(C6CCCCC6)C5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H39FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-7,13-22,25,28-29H,3-5,8-12,23H2,1-2H3/q+1
InChIKeyPQXGJSAINDNIBR-UHFFFAOYSA-N
XLogP10.05
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 510.05
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-(3-cyclohexylcyclohexyl)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-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-[4-(4-cyclohexylcyclohexyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037812
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-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037907
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-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051779
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037950

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037759) is 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCC(C6CCCCC6)C5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is PQXGJSAINDNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FNO/c1-24-14-19-30-31-20-21-32(38)35(37(31)40-36(30)34(24)33-13-6-7-22-39(33)2)27-17-15-26(16-18-27)29-12-8-11-28(23-29)25-9-4-3-5-10-25/h6-7,13-22,25,28-29H,3-5,8-12,23H2,1-2H3/q+1.
What are the key properties of 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 532.72 g/mol, XLogP of 10.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).