1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ5,4-pyrazin-1-ylium bromide

• ChemBase ID: 167393
• Molecular Formular: C20H15BrF2N2
• Molecular Mass: 401.2473064
• Monoisotopic Mass: 400.03866693
• SMILES: [C@@H]12[C@@H](c3c([C@H](c4c1cccc4)[n+]1ccncc1)cccc3)C2(F)F.[Br-]
• Canonical SMILES: FC1(F)[C@@H]2[C@H]1c1ccccc1[C@H](c1c2cccc1)[n+]1ccncc1.[Br-]
• InChI: InChI=1S/C20H15F2N2.BrH/c21-20(22)17-13-5-1-3-7-15(13)19(24-11-9-23-10-12-24)16-8-4-2-6-14(16)18(17)20;/h1-12,17-19H;1H/q+1;/p-1/t17-,18+,19-
• InChIKey: UGZHNXNWQHBBPO-DIXMHULASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ^5,4-pyrazin-1-ylium bromide
• IUPAC Traditional name: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]-1λ^5,4-pyrazin-1-ylium bromide
• Synonyms: 1-[(1aR,10bS)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-pyrazinium Bromide; 1,1-Difluorocyclopropane-1-dibenzosuberyl Pyrazinium Bromide

Database IDs

• CAS Number: 312905-15-0
• PubChem SID: 162261526
• PubChem CID: 11773984

CALCULATED PROPERTIES

• Acid pKa: 18.767778
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.79643196
• LogD (pH = 7.4): -0.7964285
• Log P: -0.79642844
• Molar Refractivity: 88.1006 cm^3
• Polarizability: 32.982548 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - D445665

Methanodibenzosuberane derivative. Anticancer agent.