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64536-78-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:104734 http://www.chembase.cn/molecule-104734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iridium(1+) ion cycloocta-1,5-diene hexafluoro-λ5-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
CAS Number
64536-78-3
MDL Number
MFCD00075097
PubChem SID
162092031
24857820
24860483
PubChem CID
5702647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.93183  LogD (pH = 7.4) 4.931908 
Log P 5.1701  Molar Refractivity 89.9952 cm3
Polarizability 34.44912 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 °C (dec.)(lit.) expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (C) expand Show data source
85% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C31H50F6IrNP2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156993 external link
Active hydrogenation catalyst.
Sigma Aldrich - 337498 external link
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 external link
Other Notes
Catalyst for the homogeneous hydrogenation of olefins1,2
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Crabtree, R.H., Accts. Chem. Res. ,12 : 331, (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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