2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C31H21FNOS+ — CID 167358048

IUPAC2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21FNOS/c1-18-10-12-22-23-14-15-24(32)29(31(23)34-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)35-27(21)17-19/h3-17H,1-2H3/q+1
InChIKeyXWQAZFCSJAEMOO-UHFFFAOYSA-N
MW474.58 g/mol
LogP8.56
Rot. Bonds2

About 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 167358048) has the molecular formula C31H21FNOS+ and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID167358048
Molecular FormulaC31H21FNOS+
Molecular Weight474.58 g/mol
Exact Mass474.13
IUPAC Name2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21FNOS/c1-18-10-12-22-23-14-15-24(32)29(31(23)34-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)35-27(21)17-19/h3-17H,1-2H3/q+1
InChIKeyXWQAZFCSJAEMOO-UHFFFAOYSA-N
XLogP8.56
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 167358048) is 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is XWQAZFCSJAEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FNOS/c1-18-10-12-22-23-14-15-24(32)29(31(23)34-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)35-27(21)17-19/h3-17H,1-2H3/q+1.
What are the key properties of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 474.58 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167358048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).