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

• ChemBase ID: 229899
• Molecular Formular: C23H20N4S
• Molecular Mass: 384.4967
• Monoisotopic Mass: 384.14086766
• SMILES: c12=C(C(C(=C(n1c1c(s2)cccc1)N)C#N)c1ccc(C(C)(C)C)cc1)C#N
• Canonical SMILES: N#CC1=C(N)n2c(=C(C1c1ccc(cc1)C(C)(C)C)C#N)sc1c2cccc1
• InChI: InChI=1S/C23H20N4S/c1-23(2,3)15-10-8-14(9-11-15)20-16(12-24)21(26)27-18-6-4-5-7-19(18)28-22(27)17(20)13-25/h4-11,20H,26H2,1-3H3
• InChIKey: LECLIAKNHMYRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06194422
• PubChem SID: 164285809
• PubChem CID: 3773367

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.464765
• LogD (pH = 7.4): 5.464973
• Log P: 5.4649754
• Molar Refractivity: 134.941 cm^3
• Polarizability: 43.171436 Å^3
• Polar Surface Area: 76.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%