phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C38H43S+ — CID 140821719

IUPACphenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C38H43S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2/q+1
InChIKeyXMLBSHYWNASPLI-UHFFFAOYSA-N
MW531.83 g/mol
LogP9.86
Rot. Bonds5

About phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 140821719) has the molecular formula C38H43S+ and a molecular weight of 531.83 g/mol. Its IUPAC name is phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID140821719
Molecular FormulaC38H43S+
Molecular Weight531.83 g/mol
Exact Mass531.31
IUPAC Namephenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C38H43S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2/q+1
InChIKeyXMLBSHYWNASPLI-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium 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 phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 140821719) is phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is XMLBSHYWNASPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43S/c1-2-6-28(7-3-1)39(29-16-12-24(13-17-29)35-20-26-22-37(35)33-10-4-8-31(26)33)30-18-14-25(15-19-30)36-21-27-23-38(36)34-11-5-9-32(27)34/h1-3,6-7,12-19,26-27,31-38H,4-5,8-11,20-23H2/q+1.
What are the key properties of phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 531.83 g/mol, XLogP of 9.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 140821719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).