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

C33H33FNO+ — CID 166037790

IUPAC2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(C5CCC(C)(C)CC5)c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H33FNO/c1-21-11-12-25-26-13-14-27(34)30(32(26)36-31(25)29(21)28-10-5-6-19-35(28)4)24-9-7-8-23(20-24)22-15-17-33(2,3)18-16-22/h5-14,19-20,22H,15-18H2,1-4H3/q+1
InChIKeyZCMDPRHOYDPKJF-UHFFFAOYSA-N
MW478.63 g/mol
LogP8.88
Rot. Bonds3

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

2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037790) has the molecular formula C33H33FNO+ and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037790
Molecular FormulaC33H33FNO+
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(C5CCC(C)(C)CC5)c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H33FNO/c1-21-11-12-25-26-13-14-27(34)30(32(26)36-31(25)29(21)28-10-5-6-19-35(28)4)24-9-7-8-23(20-24)22-15-17-33(2,3)18-16-22/h5-14,19-20,22H,15-18H2,1-4H3/q+1
InChIKeyZCMDPRHOYDPKJF-UHFFFAOYSA-N
XLogP8.88
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

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-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(3-spiro[5.5]undecan-3-ylphenyl)dibenzofuran-3-carbonitrile
CID 166037706
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-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037907
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037790) is 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc(C5CCC(C)(C)CC5)c4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is ZCMDPRHOYDPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FNO/c1-21-11-12-25-26-13-14-27(34)30(32(26)36-31(25)29(21)28-10-5-6-19-35(28)4)24-9-7-8-23(20-24)22-15-17-33(2,3)18-16-22/h5-14,19-20,22H,15-18H2,1-4H3/q+1.
What are the key properties of 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 478.63 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).