4,9,14-trimethyl-1,5,6,10,11,15-hexaazatetracyclo[10.3.0.0^{2,6}.0^{7,11}]pentadeca-2,4,7,9,12,14-hexaene

• ChemBase ID: 24853
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n12c(n3c(n4c1cc(n4)C)cc(n3)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c1cc(nn1c1n2nc(c1)C)C
• InChI: InChI=1S/C12H12N6/c1-7-4-10-16(13-7)11-5-8(2)15-18(11)12-6-9(3)14-17(10)12/h4-6H,1-3H3
• InChIKey: RRVYKTOCIBSWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,14-trimethyl-1,5,6,10,11,15-hexaazatetracyclo[10.3.0.0^{2,6}.0^{7,11}]pentadeca-2,4,7,9,12,14-hexaene
• IUPAC Traditional name: 4,9,14-trimethyl-1,5,6,10,11,15-hexaazatetracyclo[10.3.0.0^{2,6}.0^{7,11}]pentadeca-2,4,7,9,12,14-hexaene
• Synonyms: 2,6,10-Trimethyltripyrazolo[1,5-a:1',5'-c:-1'',5''-e][1,3,5]triazine

Database IDs

• MDL Number: MFCD00447229
• PubChem SID: 160988160
• PubChem CID: 691417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7928982
• LogD (pH = 7.4): 1.7929627
• Log P: 1.7929635
• Molar Refractivity: 96.6459 cm^3
• Polarizability: 24.485386 Å^3
• Polar Surface Area: 51.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false