15-bromo-11-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

• ChemBase ID: 294669
• Molecular Formular: C16H10BrN
• Molecular Mass: 296.1613
• Monoisotopic Mass: 294.99966133
• SMILES: Brc1cc2c([nH]c3c2c2ccccc2cc3)cc1
• Canonical SMILES: Brc1ccc2c(c1)c1c([nH]2)ccc2c1cccc2
• InChI: InChI=1S/C16H10BrN/c17-11-6-8-14-13(9-11)16-12-4-2-1-3-10(12)5-7-15(16)18-14/h1-9,18H
• InChIKey: YHAHNQXQOZYZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-bromo-11-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• IUPAC Traditional name: 15-bromo-11-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• Synonyms: 10-Bromo-7H-benzo[c]carbazole

Database IDs

• CAS Number: 1698-16-4
• MDL Number: MFCD22054961
• PubChem SID: 180680200
• PubChem CID: 68016353

CALCULATED PROPERTIES

• Acid pKa: 14.70717
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.849115
• LogD (pH = 7.4): 4.849115
• Log P: 4.849115
• Molar Refractivity: 77.5452 cm^3
• Polarizability: 33.225525 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%