6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]ytterbio}oxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one

• ChemBase ID: 147763
• Molecular Formular: C30H30F21O6Yb
• Molecular Mass: 1058.5760672
• Monoisotopic Mass: 1059.1095683
• SMILES: CC(/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/O[Yb](O/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)O/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(\C(C)(C)C)/O[Yb](O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C)O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C
• InChI: InChI=1S/3C10H11F7O2.Yb/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3
• InChIKey: KZBQCXBCJMHJOB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]ytterbio}oxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• IUPAC Traditional name: 6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]ytterbio}oxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• Synonyms: Yb[fod]3; Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)ytterbium; Resolve-Al™ YbFOD; 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)镱

Database IDs

• CAS Number: 18323-96-1
• EC Number: 242-211-2
• MDL Number: MFCD00044289
• PubChem SID: 24853527; 162241946
• PubChem CID: 71311302

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 13.5285
• LogD (pH = 7.4): 13.5285
• Log P: 13.5285
• Molar Refractivity: 153.4944 cm^3
• Polarizability: 62.916203 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: Yb(OCC(CH3)3CHCOCF2CF2CF3)3

DETAILS

Sigma Aldrich - 225835

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Synthesis of rare earth metal complexes for separation of lanthanide metals1
• Conformational mobility of substituted 2-methoxychalcones under the action of lanthanide shift reagents2
• NMR titration on cation-π complexes of bowl-shaped polycyclic aromatic hydrocarbons3
• Specific recognition of chiral amino alcohols4
Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC