12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,16(21),17,19-octaene

• ChemBase ID: 178338
• Molecular Formular: C20H17N
• Molecular Mass: 271.35568
• Monoisotopic Mass: 271.13609955
• SMILES: C1Cc2c(c3c1[nH]c1c3c3c(CC1)cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)c1c(CC2)[nH]c2c1c1ccccc1CC2
• InChI: InChI=1S/C20H17N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-8,21H,9-12H2
• InChIKey: CHMSQWXOEBBYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^6,^2^1]henicosa-1(13),2(11),3(8),4,6,16(21),17,19-octaene
• IUPAC Traditional name: 12-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^6,^2^1]henicosa-1(13),2(11),3(8),4,6,16(21),17,19-octaene
• Synonyms: 6,7,8,9-Tetrahydro-5H-dibenzo[c,g]carbazole; 5,6,8,9-Tetrahydro-7H-dibenzo[c,g]carbazole

Database IDs

• CAS Number: 117766-87-7
• PubChem SID: 164234248
• PubChem CID: 378060

CALCULATED PROPERTIES

• Acid pKa: 17.278465
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.002002
• LogD (pH = 7.4): 5.002002
• Log P: 5.002002
• Molar Refractivity: 87.7126 cm^3
• Polarizability: 35.78903 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 193-196°C

Safety Information

• Storage Condition: Refrigerator