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Molecule
Crabtree'S Catalyst
CAS: 64536-78-3 · C31H50F6IrNP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64536-78-3
- Molecular Formula
- C31H50F6IrNP2
- Molecular Mass
- 804.9010000000003 g/mol
Identifiers
CAS Registry Number
64536-78-3
SMILES
C1=CCCC=CCC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[P-](F)(F)(F)(F)F.[Ir+].c1ccncc1
InChI Key
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
Names and Synonyms
- Crabtree'S Catalyst Synonym
- Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) (1:1) Synonym
- Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) Synonym
- 1,5-Cyclooctadiene, iridium complex Synonym
- Phosphine, tricyclohexyl-, iridium complex Synonym
- Phosphate(1-), hexafluoro-, [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)iridium(1+) Synonym
- Felkin-Crabtree catalyst Synonym
- (η4-1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(I) hexafluorophosphate Synonym
- (1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate Synonym
- Crabtree's catalyst Synonym
- [(1,2,5,6-η)-1,5-Cyclooctadiene](pyridine)(tricyclohexylphosphine)iridium(1+) hexafluorophosphate(1-) Synonym
- (1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(1+) hexafluorophosphate Synonym
- (1,5-Cyclohexadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Crabtree%27s_catalyst | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].C=1C=C[N](=CC1)[Ir+]234([CH]=5CC[CH]4=[CH]3CC[CH]52)[P](C6CCCCC6)(C7CCCCC7)C8CCCCC8 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UJXHUUQZACSUOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iridium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene](pyridine)(tricyclohexylphosphine)-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| Molecular Mass | 804.9010000000003 g/mol | RDKit |
| 805.29519458 g/mol | RDKit | |
| 804.901 g/mol | RDKit | |
| 808.933 g/mol | chempirical lib | |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 13.600699999999971 | RDKit |
| 13.6007 | RDKit | |
| 13.19 | chempirical lib | |
| Molar Refractivity | 162.09199999999964 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7097 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 804.90 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 804.90 g/mol. Edit any field — others recompute live.
