1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 15134
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c12c3c4c(n1CCNC2CCC3)cccc4
• Canonical SMILES: c1ccc2c(c1)n1CCNC3c1c2CCC3
• InChI: InChI=1S/C14H16N2/c1-2-7-13-10(4-1)11-5-3-6-12-14(11)16(13)9-8-15-12/h1-2,4,7,12,15H,3,5-6,8-9H2
• InChIKey: FPJQYYCGLQSBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene
• IUPAC Traditional name: 1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene
• Synonyms: 2,3,3a,4,5,6-Hexahydro-1H-pyrazino-[3,2,1-jk]carbazole

Database IDs

• MDL Number: MFCD00731165
• PubChem SID: 160978441
• PubChem CID: 204320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30394
• LogD (pH = 7.4): 1.3178838
• Log P: 2.5913017
• Molar Refractivity: 65.3795 cm^3
• Polarizability: 26.57232 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false