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

• ChemBase ID: 136731
• Molecular Formular: C42H42F21O6Yb
• Molecular Mass: 1214.7997472
• Monoisotopic Mass: 1215.20346868
• SMILES: C[C@@]12C([C@@H](/C(=C(/O[Yb](O/C(=C/3\C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\3/C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)/C1=O)CC2)(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)[C@]3(C([C@@H]2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/2\C(=O)[C@]3(C([C@@H]2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)/[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/3C14H15F7O2.Yb/c3*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/t3*6-,11+;/m111./s1
• InChIKey: NBSIYJBDGKNPLM-NGFDQIBISA-K

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80464-74-0
• MDL Number: MFCD00151061
• PubChem SID: 162231001
• PubChem CID: 71309981

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 14.6205
• LogD (pH = 7.4): 14.6205
• Log P: 14.6205
• Molar Refractivity: 196.4694 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: 135-140 °C(lit.)
• Optical Rotation: [α]18/D -126°, c = 1 in methylene chloride; [α]21/D +126°, c = 1 in methylene chloride

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C42H42F21O6Yb