15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

• ChemBase ID: 110598
• Molecular Formular: C20H12N2
• Molecular Mass: 280.32268
• Monoisotopic Mass: 280.10004839
• SMILES: c1cc2c(cc1)c1nc3ccccc3nc1c1c2cccc1
• Canonical SMILES: c1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H12N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-12H
• InChIKey: KHPYJVQRBJJYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
• IUPAC Traditional name: 15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
• Synonyms: DIBENZO-(A,C)-PHENAZINE

Database IDs

• CAS Number: 215-64-5
• PubChem SID: 162089252
• PubChem CID: 9166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.039183
• LogD (pH = 7.4): 5.039209
• Log P: 5.0392094
• Molar Refractivity: 86.057 cm^3
• Polarizability: 39.16527 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215663

MP Biomedicals Rare Chemical collection