iridium(1+) ion cycloocta-1,5-diene hexafluoro-λ5-phosphanuide pyridine tricyclohexylphosphane

• ChemBase ID: 104734
• Molecular Formular: C31H50F6IrNP2
• Molecular Mass: 804.8903412
• Monoisotopic Mass: 805.29519419
• SMILES: [Ir+].F[P-](F)(F)(F)(F)F.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.C1CC=CCCC=C1.c1ccncc1
• Canonical SMILES: c1cccnc1.C1CC=CCCC=C1.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[Ir+]
• InChI: InChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;;/q;;;-1;+1
• InChIKey: UJXHUUQZACSUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion cycloocta-1,5-diene hexafluoro-λ^5-phosphanuide pyridine tricyclohexylphosphane; iridium(1+) ion cycloocta-1,5-diene hexafluoro-$l^{5}-phosphanuide pyridine tricyclohexylphosphane
• IUPAC Traditional name: iridium(1+) ion 1,5-cyclooctadiene pyridine tricyclohexylphosphine hexafluorophosphate; iridium(1+) ion 1,5-cyclooctadiene hexafluoro-$l^{5}-phosphanuide pyridine tricyclohexylphosphine
• Synonyms: [Ir(cod)(PCy3)(py)]PF6; (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-Ir(I) PF6; Crabtree’s catalyst; Iridium(I) hexafluorophosphate (1,5-Cyclooctadiene)-(pyridine)-(tricyclohexylphosphine) complex; (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate; TRICYCLOHEXYLPHOSPHINE-(1,5-CYCLOOCTADIENE)-(PYRIDINE) IRIDIUM (I) HEXAFLUOROPHOSPHATE; Crabtree 催化剂; 六氟磷酸(三环己基膦)(1,5-环辛二烯)(吡啶)合铱; 铱(I)六氟磷酸(1,5-环辛二烯)-(吡啶)-(三环己基膦)复合物; 1,5-环辛二烯(吡啶)(三环己基磷化氢)铱六氟磷酸盐

Database IDs

• CAS Number: 64536-78-3
• MDL Number: MFCD00075097
• PubChem SID: 24857820; 162092031; 24860483
• PubChem CID: 5702647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.93183
• LogD (pH = 7.4): 4.931908
• Log P: 5.1701
• Molar Refractivity: 89.9952 cm^3
• Polarizability: 34.44912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.)

Safety Information

• Storage Condition: 2-8°C, Desiccate
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (C); 85%
• Empirical Formula (Hill Notation): C31H50F6IrNP2

DETAILS

MP Biomedicals - 02156993

Active hydrogenation catalyst.

Sigma Aldrich - 337498

Application
Catalyst for alkene hydrogenation, isomerization, and hydroboration; also for hydrogen isotope exchange reaction.
Homogeneous hydrogenation catalyst hydroboration catalyst.
Packaging
50, 250 mg in glass bottle

Sigma Aldrich - 29590

Other Notes
Catalyst for the homogeneous hydrogenation of olefins1,2
Packaging
250 mg in glass bottle

REFERENCES

• Crabtree, R.H., Accts. Chem. Res. ,12 : 331, (1979).