2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium

C32H37FNO+ — CID 166037572

IUPAC2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(C4CCC(C5CCCCC5)CC4)c(F)ccc23)[n+](C)c1
InChIInChI=1S/C32H37FNO/c1-20-9-18-28(34(3)19-20)29-21(2)10-15-25-26-16-17-27(33)30(32(26)35-31(25)29)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h9-10,15-19,22-24H,4-8,11-14H2,1-3H3/q+1
InChIKeyYTGXNORZUGLRTK-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.69
Rot. Bonds3

About 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium

2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium (PubChem CID 166037572) has the molecular formula C32H37FNO+ and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
PubChem CID166037572
Molecular FormulaC32H37FNO+
Molecular Weight470.65 g/mol
Exact Mass470.29
IUPAC Name2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2c(C4CCC(C5CCCCC5)CC4)c(F)ccc23)[n+](C)c1
InChIInChI=1S/C32H37FNO/c1-20-9-18-28(34(3)19-20)29-21(2)10-15-25-26-16-17-27(33)30(32(26)35-31(25)29)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h9-10,15-19,22-24H,4-8,11-14H2,1-3H3/q+1
InChIKeyYTGXNORZUGLRTK-UHFFFAOYSA-N
XLogP8.69
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.69
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-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
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-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[6-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium
CID 167357590
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166
2-[6-[4-(4-cyclohexylcyclohexyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037812
4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166038434
2-[6-(2-cyclohexyl-2,3-dihydro-1H-inden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051640
2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037597
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium (CID 166037572) is 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2c(C)ccc3c2oc2c(C4CCC(C5CCCCC5)CC4)c(F)ccc23)[n+](C)c1.
What is the InChIKey of 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
The InChIKey is YTGXNORZUGLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FNO/c1-20-9-18-28(34(3)19-20)29-21(2)10-15-25-26-16-17-27(33)30(32(26)35-31(25)29)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h9-10,15-19,22-24H,4-8,11-14H2,1-3H3/q+1.
What are the key properties of 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium?
2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium has a molecular weight of 470.65 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexylcyclohexyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 166037572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).