Crabtree's catalyst

Crabtree's catalyst
Names
	IUPAC name (SP-4)-(η2,η2-Cycloocta-1,5-diene)(pyridine)(tricyclohexylphosphane)iridium(1+) hexafluoridophosphate(1−)
Identifiers
CAS Number	64536-78-3 ;
3D model (JSmol)	Interactive image;
ChemSpider	21170841 ;
ECHA InfoCard	100.164.161
PubChem CID	5702647;
UNII	816RS2NBPN ;
CompTox Dashboard (EPA)	DTXSID10370362 ;
	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/b;2-1-,8-7-;;; Key: UJXHUUQZACSUOG-KJWGIZLLSA-N ; InChI=1/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/b;2-1-,8-7-;;; Key: UJXHUUQZACSUOG-KJWGIZLLBW;
	SMILES c1ccncc1.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1/C=C\CC/C=C\C1.F[P-](F)(F)(F)(F)F.[Ir+];
Properties
Chemical formula	C31H50F6IrNP2
Molar mass	804.9026 g/mol
Appearance	Yellow microcrystals
Melting point	150 °C (302 °F; 423 K) (decomposes)
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). verify (what is ?) Infobox references

Crabtree's catalyst is an organoiridium compound with the formula [C₈H₁₂IrP(C₆H₁₁)₃ C₅H₅N]PF₆. It is a homogeneous catalyst for hydrogenation and hydrogen-transfer reactions, developed by Robert H. Crabtree. This air stable orange solid is commercially available and known for its directed hydrogenation to give trans stereoselectivity with respective of directing group.

Names


IUPAC name (SP-4)-(η²,η²-Cycloocta-1,5-diene)(pyridine)(tricyclohexylphosphane)iridium(1+) hexafluoridophosphate(1−)
Identifiers
CAS Number	64536-78-3^Y
3D model (JSmol)	Interactive image
ChemSpider	21170841^N
ECHA InfoCard	100.164.161
PubChem CID	5702647
UNII	816RS2NBPN^Y
CompTox Dashboard (EPA)	DTXSID10370362
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/b;2-1-,8-7-;;;^N Key: UJXHUUQZACSUOG-KJWGIZLLSA-N^N InChI=1/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/b;2-1-,8-7-;;; Key: UJXHUUQZACSUOG-KJWGIZLLBW
SMILES c1ccncc1.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1/C=C\CC/C=C\C1.F[P-](F)(F)(F)(F)F.[Ir+]
Properties
Chemical formula	C₃₁H₅₀F₆IrNP₂
Molar mass	804.9026 g/mol
Appearance	Yellow microcrystals
Melting point	150 °C (302 °F; 423 K) (decomposes)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is ^YN ?) Infobox references