(2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium

• ChemBase ID: 156237
• Molecular Formular: C42H42F21O6Yb
• Molecular Mass: 1214.7997472
• Monoisotopic Mass: 1215.20346868
• SMILES: CC1(C2CCC1(C(=O)/C/2=C(/C(C(C(F)(F)F)(F)F)(F)F)\O[Yb](O/C(=C\1/C2CCC(C1=O)(C2(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/1\C(=O)C2CCC1(C2(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)C)C
• Canonical SMILES: O=C1/C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\O[Yb](O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)/C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/3C14H15F7O2.Yb/c1-10(2)6-4-5-11(10,3)7(8(6)22)9(23)12(15,16)13(17,18)14(19,20)21;2*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3
• InChIKey: STAPRIJJSXSPAE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium
• IUPAC Traditional name: (2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium
• Synonyms: Tris[3-(heptafluoropropylhydroxymethylene)-l-camphorato]ytterbium(III); Ytterbium(III) tris[3-(heptafluoropropylhydroxymethylene)-l-camphorate]; 三[3-(七氟丙基羟基亚甲基)-l-樟脑]镱(III); 三[3-(七氟丙基羟基亚甲基)-D-樟脑酰基]镱(III)

Database IDs

• CAS Number: 80464-74-0
• MDL Number: MFCD00145471
• PubChem SID: 162250375; 24889838
• PubChem CID: 71312284

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 14.3886
• LogD (pH = 7.4): 14.3886
• Log P: 14.3886
• Molar Refractivity: 196.4435 cm^3
• Polarizability: 79.76213 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 137-142 °C

Safety Information

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

Product Information

• Grade: for NMR spectroscopy; puriss. p.a.
• Empirical Formula (Hill Notation): C42H42F21O6Yb