(9,10-2H2)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 171568
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: c12C=Cc3c(Nc1cccc2)cccc3
• Canonical SMILES: c1ccc2c(c1)C=Cc1c(N2)cccc1
• InChI: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
• InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 5H-Dibenz[b,f]azepine-d2; 2,2'-Iminostilbene-d2; 5-Azadibenzo[a,e]cycloheptatriene-d2; 5H-Dibenzo[b,f]azepine-d2; NSC 123458-d2; RP 9989-d2; Iminostilbene-d2

Database IDs

• CAS Number: 1189918-57-7
• PubChem SID: 164227478
• PubChem CID: 45039557

CALCULATED PROPERTIES

• Acid pKa: 19.469501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7797637
• LogD (pH = 7.4): 3.7797668
• Log P: 3.7797668
• Molar Refractivity: 63.941 cm^3
• Polarizability: 24.016367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid