13-(4-methylphenyl)-10-(triphenyl-$l^{5}-phosphanylidene)-1,8,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene-11-thione

• ChemBase ID: 82156
• Molecular Formular: C35H26N3PS
• Molecular Mass: 551.639801
• Monoisotopic Mass: 551.15850548
• SMILES: n12c(nc3c1cccc3)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=S)N=C2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1=NC(=S)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2n1c1ccccc1n2
• InChI: InChI=1S/C35H26N3PS/c1-25-21-23-26(24-22-25)33-37-35(40)32(34-36-30-19-11-12-20-31(30)38(33)34)39(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
• InChIKey: AGAAMMVSBRIRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-methylphenyl)-10-(triphenyl-$l^{5}-phosphanylidene)-1,8,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene-11-thione
• IUPAC Traditional name: 13-(4-methylphenyl)-10-(triphenyl-$l^{5}-phosphanylidene)-1,8,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaene-11-thione
• Synonyms: 1-(4-methylphenyl)-4-(triphenyl-lambda~5~-phosphanylidene)pyrimido[1,6-a]benzimidazole-3(4H)-thione

Database IDs

• MDL Number: MFCD00651854
• PubChem SID: 162069275
• PubChem CID: 2778171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.519291
• LogD (pH = 7.4): 9.519399
• Log P: 9.5194
• Molar Refractivity: 168.8712 cm^3
• Polarizability: 66.96212 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false