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

C31H29FNOS+ — CID 166037819

IUPAC2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(Sc4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H29FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3/q+1
InChIKeyIQABTWHQKUWKMN-UHFFFAOYSA-N
MW482.64 g/mol
LogP8.72
Rot. Bonds4

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

2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037819) has the molecular formula C31H29FNOS+ and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037819
Molecular FormulaC31H29FNOS+
Molecular Weight482.64 g/mol
Exact Mass482.19
IUPAC Name2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(Sc4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H29FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3/q+1
InChIKeyIQABTWHQKUWKMN-UHFFFAOYSA-N
XLogP8.72
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123980678
4-(4-Fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 140827640
4-(4-Fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 140827693

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037819) is 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(Sc4ccc(C5CCCCC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is IQABTWHQKUWKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 482.64 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).