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

• ChemBase ID: 138942
• Molecular Formular: C42H42F21O6Pr
• Molecular Mass: 1182.6533972
• Monoisotopic Mass: 1182.17225868
• SMILES: C[C@@]12C(C(/C(=C(/O[Pr](O/C(=C/3\C(=O)[C@]4(C(C3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\3/C(=O)[C@]4(C(C3CC4)(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[Pr](O/C(=C/2\C(=O)[C@]3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/2\C(=O)[C@]3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)/C2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/3C14H15F7O2.Pr/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-;/m000./s1
• InChIKey: QDHRVAOLZDBFAM-XKGYMHHZSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris({2,2,3,3,4,4,4-heptafluoro-1-[(4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})praseodymium
• IUPAC Traditional name: tris({2,2,3,3,4,4,4-heptafluoro-1-[(4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})praseodymium
• Synonyms: Pr(hfc)3; Tris[3-(heptafluoropropylhydroxymethylene)-l-camphorato]praseodymium(III); Praseodymium(III) tris[3-(heptafluoropropylhydroxymethylene)-l-camphorate]; Praseodymium tris[3-(heptafluoropropylhydroxymethylene)-(-)-camphorate]; 三[3-(七氟丙基羟亚甲基)-(-)-樟脑酸]镨; 三[3-(七氟丙基羟亚甲基)-l-樟脑酸]镨(III)

Database IDs

• CAS Number: 38832-94-9
• MDL Number: MFCD00151057
• PubChem SID: 162233193
• PubChem CID: 71310196

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: 78.82972 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.)
• Optical Rotation: [α]18/D -175°, c = 1 in chloroform

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C42H42F21O6Pr

DETAILS

Sigma Aldrich - 296570

Application
Optically active NMR shift reagent.