2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium

C35H37FNO+ — CID 166038438

IUPAC2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C35H37FNO/c1-22(2)20-24-18-19-37(4)31(21-24)32-23(3)10-15-28-29-16-17-30(36)33(35(29)38-34(28)32)27-13-11-26(12-14-27)25-8-6-5-7-9-25/h10-19,21-22,25H,5-9,20H2,1-4H3/q+1
InChIKeyCSMZSWDGDAUFHZ-UHFFFAOYSA-N
MW506.69 g/mol
LogP9.44
Rot. Bonds5

About 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium

2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 166038438) has the molecular formula C35H37FNO+ and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
PubChem CID166038438
Molecular FormulaC35H37FNO+
Molecular Weight506.69 g/mol
Exact Mass506.29
IUPAC Name2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C35H37FNO/c1-22(2)20-24-18-19-37(4)31(21-24)32-23(3)10-15-28-29-16-17-30(36)33(35(29)38-34(28)32)27-13-11-26(12-14-27)25-8-6-5-7-9-25/h10-19,21-22,25H,5-9,20H2,1-4H3/q+1
InChIKeyCSMZSWDGDAUFHZ-UHFFFAOYSA-N
XLogP9.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 59.44
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-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium with MolForge

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Related Compounds

2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium
CID 166038392
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
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-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
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-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028
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-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium (CID 166038438) is 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C.
What is the InChIKey of 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The InChIKey is CSMZSWDGDAUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FNO/c1-22(2)20-24-18-19-37(4)31(21-24)32-23(3)10-15-28-29-16-17-30(36)33(35(29)38-34(28)32)27-13-11-26(12-14-27)25-8-6-5-7-9-25/h10-19,21-22,25H,5-9,20H2,1-4H3/q+1.
What are the key properties of 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 506.69 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 166038438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).