13-[(E)-2-phenylethenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61144
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: c12n(C(N=C(N1)N)/C=C/c1ccccc1)c1c(n2)cccc1
• Canonical SMILES: NC1=NC(/C=C/c2ccccc2)n2c(N1)nc1c2cccc1
• InChI: InChI=1S/C17H15N5/c18-16-20-15(11-10-12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)19-17(22)21-16/h1-11,15H,(H3,18,19,20,21)/b11-10+
• InChIKey: YKEVULXNKMWCPY-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[(E)-2-phenylethenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-[(E)-2-phenylethenyl]-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-[(E)-2-Phenylvinyl]-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06754880
• PubChem SID: 162026885
• PubChem CID: 5846129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0091183
• LogD (pH = 7.4): 3.505239
• Log P: 3.853841
• Molar Refractivity: 87.6539 cm^3
• Polarizability: 33.739616 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false