ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)

• ChemBase ID: 303929
• Molecular Formular: C36H42F9O6Yb
• Molecular Mass: 914.7547088
• Monoisotopic Mass: 915.22263004
• SMILES: CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.[Yb+3]
• Canonical SMILES: [O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[Yb+3]
• InChI: InChI=1S/3C12H15F3O2.Yb/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/b3*9-7+
• InChIKey: WBMGZXIDCWBSOP-UFRADDTFSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)
• IUPAC Traditional name: ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethanolate)
• Synonyms: Ytterbium D-3-trifluoroacetylcamphorate; 三氟乙酰樟脑酸镱

Database IDs

• CAS Number: 38054-03-4
• EC Number: 253-764-4
• MDL Number: MFCD00151063

CALCULATED PROPERTIES

• Acid pKa: 5.328959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6897817
• LogD (pH = 7.4): 1.0246516
• Log P: 3.0845084
• Molar Refractivity: 67.9185 cm^3
• Polarizability: 20.934448 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213°C dec.

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否