3,8,9,14-tetraazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,8,10,12-heptaene

• ChemBase ID: 76487
• Molecular Formular: C10H6N4
• Molecular Mass: 182.18144
• Monoisotopic Mass: 182.05924621
• SMILES: n1cccc2c1c1ncccc1nn2
• Canonical SMILES: c1ccc2c(n1)c1ncccc1nn2
• InChI: InChI=1S/C10H6N4/c1-3-7-9(11-5-1)10-8(14-13-7)4-2-6-12-10/h1-6H
• InChIKey: QMFMZFPFIUREDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8,9,14-tetraazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,8,10,12-heptaene
• IUPAC Traditional name: 3,8,9,14-tetraazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,8,10,12-heptaene
• Synonyms: Dipyrido[3,2-c:2',3'-e]pyridazine; 4,5,9,10-Tetraazaphenanthrene

Database IDs

• CAS Number: 653-05-4
• MDL Number: MFCD03013434
• PubChem SID: 162041391
• PubChem CID: 5157804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8628131
• LogD (pH = 7.4): 0.8628134
• Log P: 0.8628134
• Molar Refractivity: 50.863 cm^3
• Polarizability: 21.871973 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230°C