3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

C29H20S3 — CID 578808

IUPAC3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESc1ccc(C2=C(c3ccccc3)C3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C29H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)30-32-29(25)26(22-15-7-2-8-16-22)28(31-32)24-19-11-4-12-20-24/h1-20H
InChIKeyZMOLTWZIHYSSDS-UHFFFAOYSA-N
MW464.68 g/mol
LogP8.89
Rot. Bonds4

About 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 578808) has the molecular formula C29H20S3 and a molecular weight of 464.68 g/mol. Its IUPAC name is 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID578808
Molecular FormulaC29H20S3
Molecular Weight464.68 g/mol
Exact Mass464.07
IUPAC Name3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESc1ccc(C2=C(c3ccccc3)C3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C29H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)30-32-29(25)26(22-15-7-2-8-16-22)28(31-32)24-19-11-4-12-20-24/h1-20H
InChIKeyZMOLTWZIHYSSDS-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene 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 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 578808) is 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is c1ccc(C2=C(c3ccccc3)C3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1.
What is the InChIKey of 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is ZMOLTWZIHYSSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)30-32-29(25)26(22-15-7-2-8-16-22)28(31-32)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 464.68 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetraphenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).