bis(cyclopenta-1,3-dien-1-yl)titaniumbis(ylium) dibromide

• ChemBase ID: 108432
• Molecular Formular: C10H10Br2Ti
• Molecular Mass: 337.8614
• Monoisotopic Mass: 335.86287062
• SMILES: [Br-].[Br-].C1C=CC=C1[Ti+2]C1=CC=CC1
• Canonical SMILES: C1=CC=C(C1)[Ti+2]C1=CC=CC1.[Br-].[Br-]
• InChI: InChI=1S/2C5H5.2BrH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q;;;;+2/p-2
• InChIKey: FWPJGJFWWGBZJM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-1,3-dien-1-yl)titaniumbis(ylium) dibromide
• IUPAC Traditional name: bis(cyclopenta-1,3-dien-1-yl)titaniumbis(ylium) dibromide
• Synonyms: bis(CYCLOPENTADIENYL)TITANIUM DIBROMIDE

Database IDs

• PubChem SID: 162106201
• PubChem CID: 22035305

CALCULATED PROPERTIES

• Acid pKa: 13.368733
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.26299998
• LogD (pH = 7.4): 0.26299953
• Log P: 0.263
• Molar Refractivity: 49.4398 cm^3
• Polarizability: 19.448069 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207322

MP Biomedicals Rare Chemical collection