1,5-Cyclooctadiene-(pyridyl)-(tricyclohexylphosphine)-iridium hexafluoropho

Catalog Number	ACM64536783-1
CAS	64536-78-3
Structure
Synonyms	Tricyclohexylphosphinecyclooctadienepyridineiridium PF6
Molecular Weight	804.9
Molecular Formula	C31H50F6IrNP2
Canonical SMILES	C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1CC=CCCC=C1.C1=CC=NC=C1.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;/b;2-1-,8-7-;
InChI Key	WLRQNTYCIFESRH-KJWGIZLLSA-N
Melting Point	175 °C
Purity	98%
Appearance	Orange red crystalline powder
Complexity	368
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	805.29519
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1/C=C\CC/C=C\C1.C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.[Ir]
Monoisotopic Mass	805.29519
Rotatable Bond Count	3
Topological Polar Surface Area	12.9 Ų

Q&A

What is the full name of the product with CAS number 64536-78-3?

The full name of the product is (1,5-CYCLOOCTADIENE)(PYRIDINE)(TRICYCLOHEXYLPHOSPHINE)IRIDIUM(I) HEXAFLUOROPHOSPHATE.

What is the molecular weight of the product?

The molecular weight of the product is 801.88.

What are some synonyms for the product with CAS number 64536-78-3?

Some synonyms for the product include (Tricyclohexylphosphine)(1,5-cyclooctadiene)(pyridine)iridium(I) hexafluorophosphate, and Crabtree's catalyst.

In what form does the product occur?

The product occurs in the form of orange crystals.

What is the melting point of the product?

The melting point of the product is 175 °C (dec.).

How is the product stored?

The product is stored in an inert atmosphere at room temperature.

What are the hazards associated with the product?

The hazard codes for the product are Xi and Xn. The safety statements include 26-36, and risk statements include 36/37/38.

What are some reactions in which this product is used as a catalyst?

This product is used as a catalyst in the hydrogenation of α,β-unsaturated esters, stereoselective catalytic hydrogenation, C-H arylation, and regioselective C-H activation, among others.

What are some uses of (1,5-CYCLOOCTADIENE)(PYRIDINE)(TRICYCLOHEXYLPHOSPHINE)IRIDIUM(I) HEXAFLUOROPHOSPHATE?

The product is used as a catalyst for hydrogenation of substrates, isomerization and hydroboration of alkenes, and in isotope exchange reactions.

What is the solubility of the product in water?

The product is insoluble in water but slightly soluble in acetone, dichloromethane, ethanol, and diethyl ether.