[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium

C36H31O2S2+ — CID 140600608

IUPAC[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium
SMILESCCOc1c2ccccc2c(OCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc12
InChIInChI=1S/C36H31O2S2/c1-3-37-35-31-17-11-12-18-32(31)36(38-4-2)34-25-27(21-24-33(34)35)39-26-19-22-30(23-20-26)40(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-25H,3-4H2,1-2H3/q+1
InChIKeyXLYHIUUTESRQAP-UHFFFAOYSA-N
MW559.78 g/mol
LogP10.04
Rot. Bonds9

About [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium

[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium (PubChem CID 140600608) has the molecular formula C36H31O2S2+ and a molecular weight of 559.78 g/mol. Its IUPAC name is [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium
PubChem CID140600608
Molecular FormulaC36H31O2S2+
Molecular Weight559.78 g/mol
Exact Mass559.18
IUPAC Name[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium
SMILESCCOc1c2ccccc2c(OCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc12
InChIInChI=1S/C36H31O2S2/c1-3-37-35-31-17-11-12-18-32(31)36(38-4-2)34-25-27(21-24-33(34)35)39-26-19-22-30(23-20-26)40(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-25H,3-4H2,1-2H3/q+1
InChIKeyXLYHIUUTESRQAP-UHFFFAOYSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium 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 [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium (CID 140600608) is [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium is CCOc1c2ccccc2c(OCC)c2cc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc12.
What is the InChIKey of [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium?
The InChIKey is XLYHIUUTESRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31O2S2/c1-3-37-35-31-17-11-12-18-32(31)36(38-4-2)34-25-27(21-24-33(34)35)39-26-19-22-30(23-20-26)40(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-25H,3-4H2,1-2H3/q+1.
What are the key properties of [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium?
[4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium has a molecular weight of 559.78 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,10-diethoxyanthracen-2-yl)sulfanylphenyl]-diphenylsulfanium is sourced from PubChem (CID 140600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).