2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H23FNOS+ — CID 166051332

IUPAC2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(s4)CCCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H23FNOS/c1-16-10-11-18-19-12-13-20(28)25(23-15-17-7-3-4-9-22(17)31-23)27(19)30-26(18)24(16)21-8-5-6-14-29(21)2/h5-6,8,10-15H,3-4,7,9H2,1-2H3/q+1
InChIKeySYNXXJSRNPFXME-UHFFFAOYSA-N
MW428.55 g/mol
LogP7.13
Rot. Bonds2

About 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051332) has the molecular formula C27H23FNOS+ and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051332
Molecular FormulaC27H23FNOS+
Molecular Weight428.55 g/mol
Exact Mass428.15
IUPAC Name2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5c(s4)CCCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H23FNOS/c1-16-10-11-18-19-12-13-20(28)25(23-15-17-7-3-4-9-22(17)31-23)27(19)30-26(18)24(16)21-8-5-6-14-29(21)2/h5-6,8,10-15H,3-4,7,9H2,1-2H3/q+1
InChIKeySYNXXJSRNPFXME-UHFFFAOYSA-N
XLogP7.13
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-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-[4-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123165937
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
8-[5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123192432
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
8-[4-(4-Fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123232210

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051332) is 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5c(s4)CCCC5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is SYNXXJSRNPFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FNOS/c1-16-10-11-18-19-12-13-20(28)25(23-15-17-7-3-4-9-22(17)31-23)27(19)30-26(18)24(16)21-8-5-6-14-29(21)2/h5-6,8,10-15H,3-4,7,9H2,1-2H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 428.55 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).