2,5-diphenyl-1,6,7λ4-[1λ4,2]dithiolo[5,1-e][1λ4,2]dithiole

• ChemBase ID: 136885
• Molecular Formular: C17H12S3
• Molecular Mass: 312.47218
• Monoisotopic Mass: 312.01011338
• SMILES: c1ccc(cc1)C1=CC2=S(S1)SC(=C2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=CC2=S(S1)SC(=C2)c1ccccc1
• InChI: InChI=1S/C17H12S3/c1-3-7-13(8-4-1)16-11-15-12-17(19-20(15)18-16)14-9-5-2-6-10-14/h1-12H
• InChIKey: SRYTYXMHFJHYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diphenyl-1,6,7λ^4-[1λ^4,2]dithiolo[5,1-e][1λ^4,2]dithiole
• IUPAC Traditional name: 2,5-diphenyl-1,6,7λ^4-[1λ^4,2]dithiolo[5,1-e][1λ^4,2]dithiole
• Synonyms: 2,5-Diphenyl[1,2]dithiolo[1,5-b][1,2]dithiole-7-SIV; 2,5-Diphenyl-1,6,6aλ4-trithiapentalene; 2,5-二苯基-1,6,6aλ4-三硫杂并环戊二烯

Database IDs

• CAS Number: 1033-90-5
• MDL Number: MFCD00043435
• Beilstein Number: 19419
• PubChem SID: 162231152
• PubChem CID: 136818

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3797855
• LogD (pH = 7.4): 5.3797855
• Log P: 5.3797855
• Molar Refractivity: 95.5825 cm^3
• Polarizability: 36.87612 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H12S3