2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C31H23FNOS+ — CID 166038198

IUPAC2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(Sc4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H23FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,1-2H3/q+1
InChIKeyBYTQADLETBPCEF-UHFFFAOYSA-N
MW476.60 g/mol
LogP8.34
Rot. Bonds4

About 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166038198) has the molecular formula C31H23FNOS+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166038198
Molecular FormulaC31H23FNOS+
Molecular Weight476.60 g/mol
Exact Mass476.15
IUPAC Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(Sc4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H23FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,1-2H3/q+1
InChIKeyBYTQADLETBPCEF-UHFFFAOYSA-N
XLogP8.34
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 58.34
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-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166038198) is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(Sc4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is BYTQADLETBPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FNOS/c1-20-11-16-24-25-17-18-26(32)31(30(25)34-29(24)28(20)27-10-6-7-19-33(27)2)35-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,1-2H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 476.60 g/mol, XLogP of 8.34, 4 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-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166038198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).