2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C29H27FNOS+ — CID 166037966

IUPAC2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)s4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27FNOS/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(33-25)19-8-4-3-5-9-19)29(21)32-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyJMKPFLXSITYKQT-UHFFFAOYSA-N
MW456.61 g/mol
LogP8.30
Rot. Bonds3

About 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037966) has the molecular formula C29H27FNOS+ and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037966
Molecular FormulaC29H27FNOS+
Molecular Weight456.61 g/mol
Exact Mass456.18
IUPAC Name2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)s4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27FNOS/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(33-25)19-8-4-3-5-9-19)29(21)32-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyJMKPFLXSITYKQT-UHFFFAOYSA-N
XLogP8.30
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043514
2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
Ethyl 2-(2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl)pyridine-4-carboxylate
CID 67187853
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
8-[5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123139966
8-[4-(2-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123151129
8-[4-(4-Fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123159252
8-[4-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123165937
8-[5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123184195
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037966) is 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)s4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is JMKPFLXSITYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNOS/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(33-25)19-8-4-3-5-9-19)29(21)32-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 456.61 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).