12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-2,4,9(16),10,12,14-hexaene

• ChemBase ID: 53610
• Molecular Formular: C20H22N2
• Molecular Mass: 290.40208
• Monoisotopic Mass: 290.17829871
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCc3ncc2
• Canonical SMILES: C1CCC(CC1)c1ccc2c(c1)c1CCCc3c1n2ccn3
• InChI: InChI=1S/C20H22N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-14H,1-8H2
• InChIKey: UZKYKWKKBBAXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-2,4,9(16),10,12,14-hexaene
• IUPAC Traditional name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-2,4,9(16),10,12,14-hexaene
• Synonyms: 8-Cyclohexyl-5,6-dihydro-4H-pyrazino[3,2,1-jk]-carbazole

Database IDs

• MDL Number: MFCD00409221
• PubChem SID: 162058373
• PubChem CID: 625830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.406741
• LogD (pH = 7.4): 4.4075456
• Log P: 4.407556
• Molar Refractivity: 90.9605 cm^3
• Polarizability: 36.46379 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false