13-amino-11-(4-methylphenyl)-8-thia-1-azatricyclo[7.4.0.02,7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile

• ChemBase ID: 229895
• Molecular Formular: C20H14N4S
• Molecular Mass: 342.41696
• Monoisotopic Mass: 342.09391747
• SMILES: c12=C(C(C(=C(n1c1c(s2)cccc1)N)C#N)c1ccc(cc1)C)C#N
• Canonical SMILES: N#CC1=C(N)n2c(=C(C1c1ccc(cc1)C)C#N)sc1c2cccc1
• InChI: InChI=1S/C20H14N4S/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)24-16-4-2-3-5-17(16)25-20(24)15(18)11-22/h2-9,18H,23H2,1H3
• InChIKey: QPGXAGXIJHJYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-11-(4-methylphenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• IUPAC Traditional name: 13-amino-11-(4-methylphenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• Synonyms: 4-Amino-2-p-tolyl-2H-9-thia-4a-aza-fluorene-1,3-dicarbonitrile

Database IDs

• CAS Number: 85460-34-0
• MDL Number: MFCD00266061
• PubChem SID: 164285805
• PubChem CID: 3807993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4331303
• LogD (pH = 7.4): 4.433338
• Log P: 4.4333405
• Molar Refractivity: 121.3163 cm^3
• Polarizability: 37.641865 Å^3
• Polar Surface Area: 76.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%