1,1,3,4,5-pentakis-phenyl-3H-dithiole

C33H26S2 — CID 174544537

IUPAC1,1,3,4,5-pentakis-phenyl-3H-dithiole
SMILESc1ccc(C2=C(c3ccccc3)S(c3ccccc3)(c3ccccc3)SC2c2ccccc2)cc1
InChIInChI=1S/C33H26S2/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34-35(29-22-12-4-13-23-29,30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28/h1-25,32H
InChIKeyMEKYPTGNTKIRCW-UHFFFAOYSA-N
MW486.71 g/mol
LogP9.88
Rot. Bonds5

About 1,1,3,4,5-pentakis-phenyl-3H-dithiole

1,1,3,4,5-pentakis-phenyl-3H-dithiole (PubChem CID 174544537) has the molecular formula C33H26S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 1,1,3,4,5-pentakis-phenyl-3H-dithiole.

Molecular Properties

Compound Name1,1,3,4,5-pentakis-phenyl-3H-dithiole
PubChem CID174544537
Molecular FormulaC33H26S2
Molecular Weight486.71 g/mol
Exact Mass486.15
IUPAC Name1,1,3,4,5-pentakis-phenyl-3H-dithiole
SMILESc1ccc(C2=C(c3ccccc3)S(c3ccccc3)(c3ccccc3)SC2c2ccccc2)cc1
InChIInChI=1S/C33H26S2/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34-35(29-22-12-4-13-23-29,30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28/h1-25,32H
InChIKeyMEKYPTGNTKIRCW-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,3,4,5-pentakis-phenyl-3H-dithiole 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 1,1,3,4,5-pentakis-phenyl-3H-dithiole?
The IUPAC name of 1,1,3,4,5-pentakis-phenyl-3H-dithiole (CID 174544537) is 1,1,3,4,5-pentakis-phenyl-3H-dithiole.
What is the SMILES notation for 1,1,3,4,5-pentakis-phenyl-3H-dithiole?
The canonical SMILES for 1,1,3,4,5-pentakis-phenyl-3H-dithiole is c1ccc(C2=C(c3ccccc3)S(c3ccccc3)(c3ccccc3)SC2c2ccccc2)cc1.
What is the InChIKey of 1,1,3,4,5-pentakis-phenyl-3H-dithiole?
The InChIKey is MEKYPTGNTKIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26S2/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34-35(29-22-12-4-13-23-29,30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28/h1-25,32H.
What are the key properties of 1,1,3,4,5-pentakis-phenyl-3H-dithiole?
1,1,3,4,5-pentakis-phenyl-3H-dithiole has a molecular weight of 486.71 g/mol, XLogP of 9.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,5-pentakis-phenyl-3H-dithiole is sourced from PubChem (CID 174544537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).