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'}

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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).