2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C34H27FNOS+ — CID 166051385

IUPAC2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)Sc4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H27FNOS/c1-20-12-14-22-23-15-17-26(35)31(33(23)37-32(22)30(20)27-10-7-8-18-36(27)4)21-13-16-25-29(19-21)38-28-11-6-5-9-24(28)34(25,2)3/h5-19H,1-4H3/q+1
InChIKeyDHJSCPCLDUJAQK-UHFFFAOYSA-N
MW516.66 g/mol
LogP8.98
Rot. Bonds2

About 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051385) has the molecular formula C34H27FNOS+ and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051385
Molecular FormulaC34H27FNOS+
Molecular Weight516.66 g/mol
Exact Mass516.18
IUPAC Name2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)Sc4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H27FNOS/c1-20-12-14-22-23-15-17-26(35)31(33(23)37-32(22)30(20)27-10-7-8-18-36(27)4)21-13-16-25-29(19-21)38-28-11-6-5-9-24(28)34(25,2)3/h5-19H,1-4H3/q+1
InChIKeyDHJSCPCLDUJAQK-UHFFFAOYSA-N
XLogP8.98
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(9,9-dimethylthioxanthen-3-yl)-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
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
4-(4-Fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 140827640

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051385) is 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)Sc4ccccc4C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is DHJSCPCLDUJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FNOS/c1-20-12-14-22-23-15-17-26(35)31(33(23)37-32(22)30(20)27-10-7-8-18-36(27)4)21-13-16-25-29(19-21)38-28-11-6-5-9-24(28)34(25,2)3/h5-19H,1-4H3/q+1.
What are the key properties of 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 516.66 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).