2,2-difluoro-2-titanapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-3,9,14,20-tetraene

• ChemBase ID: 94424
• Molecular Formular: C20H24F2Ti
• Molecular Mass: 350.2683664
• Monoisotopic Mass: 350.13255351
• SMILES: [Ti]1(C2C(=C3C(=C2)CCCC3)CCC2C1=C1CCCCC1=C2)(F)F
• Canonical SMILES: F[Ti]1(F)C2C=C3C(=C2CCC2C1=C1CCCCC1=C2)CCCC3
• InChI: InChI=1S/C20H24.2FH.Ti/c1-2-7-19-14-15(13-18(19)6-1)9-10-17-12-11-16-5-3-4-8-20(16)17;;;/h11-13,15H,1-10H2;2*1H;/q;;;+2/p-2
• InChIKey: RPCTYFAZBOWKJG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-titanapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-3,9,14,20-tetraene
• IUPAC Traditional name: 2,2-difluoro-2-titanapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-3,9,14,20-tetraene
• Synonyms: (rac)-Ethylenebis(4,5,6,7-tetrahydroinden-1-yl)difluorotitanium(IV)

Database IDs

• MDL Number: MFCD06796957
• PubChem SID: 162081078
• PubChem CID: 16684466

CALCULATED PROPERTIES

• Acid pKa: 10.822408
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.872998
• LogD (pH = 7.4): 2.8728378
• Log P: 2.873
• Molar Refractivity: 90.7196 cm^3
• Polarizability: 35.800583 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive