Crabtree's catalyst

C31H50F6IrNP2CAS 64536-78-3804.90 g/mol

Open in Covalent MOL file
PFP−FFFFFIr+N
AlkenePhosphine

Properties

Molecular formula
C31H50F6IrNP2
Molar mass
804.90 g/mol
Exact mass
805.2952 Da
logP
13.60Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
64536-78-3
SMILES
C1=CCCC=CCC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir+].c1ccncc1
InChIKey
UJXHUUQZACSUOG-UHFFFAOYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) (1:1)
  • Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-)
  • 1,5-Cyclooctadiene, iridium complex
  • Phosphine, tricyclohexyl-, iridium complex
  • Phosphate(1-), hexafluoro-, [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)iridium(1+)
  • Felkin-Crabtree catalyst
  • (η4-1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(I) hexafluorophosphate
  • (1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate
  • [(1,2,5,6-η)-1,5-Cyclooctadiene](pyridine)(tricyclohexylphosphine)iridium(1+) hexafluorophosphate(1-)
  • (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(1+) hexafluorophosphate
  • (1,5-Cyclohexadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate

Work with Crabtree's catalyst

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tricyclohexylphosphine2622-14-234 % similar Bis(tricyclohexylphosphine)palladium(0)33309-88-532 % similar Tricyclopentylphosphine7650-88-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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