bis(cyclopenta-1,3-dien-1-yl)bis(pentafluorophenyl)titanium

• ChemBase ID: 99128
• Molecular Formular: C22H10F10Ti
• Molecular Mass: 512.165832
• Monoisotopic Mass: 512.01022882
• SMILES: [Ti](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(C1=CC=CC1)C1=CC=CC1
• Canonical SMILES: Fc1c(F)c(F)c(c(c1[Ti](c1c(F)c(F)c(c(c1F)F)F)(C1=CC=CC1)C1=CC=CC1)F)F
• InChI: InChI=1S/2C6F5.2C5H5.Ti/c2*7-2-1-3(8)5(10)6(11)4(2)9;2*1-2-4-5-3-1;/h;;2*1-3H,4H2
• InChIKey: YTQNQRJGDSFLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-1,3-dien-1-yl)bis(pentafluorophenyl)titanium
• IUPAC Traditional name: bis(cyclopenta-1,3-dien-1-yl)bis(pentafluorophenyl)titanium
• Synonyms: Bis(cyclopentadienyl)-bis(pentafluorophenyl)titanium

Database IDs

• PubChem SID: 162105227
• PubChem CID: 21946769

CALCULATED PROPERTIES

• Acid pKa: 9.876299
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.862382
• LogD (pH = 7.4): 4.860959
• Log P: 4.8624
• Molar Refractivity: 102.5524 cm^3
• Polarizability: 37.165485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant