2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C39H37FNOS+ — CID 166051136

IUPAC2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)c(Sc4ccccc4)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H37FNOS/c1-24-15-17-27-28-23-32(43-26-12-8-7-9-13-26)35(40)34(37(28)42-36(27)33(24)31-14-10-11-21-41(31)6)25-16-18-29-30(22-25)39(4,5)20-19-38(29,2)3/h7-18,21-23H,19-20H2,1-6H3/q+1
InChIKeySMEOPMWQGZRTDB-UHFFFAOYSA-N
MW586.80 g/mol
LogP10.69
Rot. Bonds4

About 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051136) has the molecular formula C39H37FNOS+ and a molecular weight of 586.80 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051136
Molecular FormulaC39H37FNOS+
Molecular Weight586.80 g/mol
Exact Mass586.26
IUPAC Name2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)c(Sc4ccccc4)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H37FNOS/c1-24-15-17-27-28-23-32(43-26-12-8-7-9-13-26)35(40)34(37(28)42-36(27)33(24)31-14-10-11-21-41(31)6)25-16-18-29-30(22-25)39(4,5)20-19-38(29,2)3/h7-18,21-23H,19-20H2,1-6H3/q+1
InChIKeySMEOPMWQGZRTDB-UHFFFAOYSA-N
XLogP10.69
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 510.69
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-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-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-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051136) is 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)c(Sc4ccccc4)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is SMEOPMWQGZRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FNOS/c1-24-15-17-27-28-23-32(43-26-12-8-7-9-13-26)35(40)34(37(28)42-36(27)33(24)31-14-10-11-21-41(31)6)25-16-18-29-30(22-25)39(4,5)20-19-38(29,2)3/h7-18,21-23H,19-20H2,1-6H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 586.80 g/mol, XLogP of 10.69, 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-8-phenylsulfanyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).