tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium

• ChemBase ID: 104762
• Molecular Formular: C36H42F9O6Pr
• Molecular Mass: 882.6083588
• Monoisotopic Mass: 882.19142004
• SMILES: CC1(C)C2CCC1(C)C(=O)/C/2=C(\O[Pr](O/C(=C/1\C2CCC(C)(C1=O)C2(C)C)/C(F)(F)F)O/C(=C/1\C2CCC(C)(C1=O)C2(C)C)/C(F)(F)F)/C(F)(F)F
• Canonical SMILES: O=C1/C(=C(\C(F)(F)F)/O[Pr](O/C(=C\2/C(=O)C3(C(C2CC3)(C)C)C)/C(F)(F)F)O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(F)(F)F)/C2C(C1(C)CC2)(C)C
• InChI: InChI=1S/3C12H15F3O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/q;;;+3/p-3
• InChIKey: FCCKUPHNOGBUBW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium
• IUPAC Traditional name: tris(2,2,2-trifluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}ethoxy)praseodymium
• Synonyms: TRIS(3-(TRIFLUOROMETHYLHYDROXYMETHYLENE)-d-CAMPHORATO) PRASEODYMIUM(III)

Database IDs

• CAS Number: 38053-99-5
• EC Number: 253-762-3
• PubChem SID: 162091939
• PubChem CID: 71299708

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.6135
• LogD (pH = 7.4): 9.6135
• Log P: 9.6135
• Molar Refractivity: 168.4614 cm^3
• Polarizability: 68.625465 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

DETAILS

MP Biomedicals - 02157139

Praseodymium(III) derivative
(Pr[tfc]₃ )