3,10,13,20-tetraazapentacyclo[10.8.0.0^{2,11}.0^{4,9}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

• ChemBase ID: 76474
• Molecular Formular: C16H8N4
• Molecular Mass: 256.26152
• Monoisotopic Mass: 256.07489628
• SMILES: n1c2c(nc3ccccc13)c1c2nc2c(n1)cccc2
• Canonical SMILES: c1ccc2c(c1)nc1c(n2)c2c1nc1c(n2)cccc1
• InChI: InChI=1S/C16H8N4/c1-2-6-10-9(5-1)17-13-14(18-10)16-15(13)19-11-7-3-4-8-12(11)20-16/h1-8H
• InChIKey: QYLPBNHXSRSYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,13,20-tetraazapentacyclo[10.8.0.0^{2,11}.0^{4,9}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
• IUPAC Traditional name: 3,10,13,20-tetraazapentacyclo[10.8.0.0^{2,11}.0^{4,9}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
• Synonyms: Biquinoxalylene

Database IDs

• CAS Number: 37660-36-9
• MDL Number: MFCD02258858
• PubChem SID: 162041378
• PubChem CID: 12348224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.489517
• LogD (pH = 7.4): 3.4895172
• Log P: 3.4895172
• Molar Refractivity: 71.5692 cm^3
• Polarizability: 33.73208 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324°C