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Molecule
Vaska'S Complex
CAS: 14871-41-1 · C37H30ClIrOP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14871-41-1
- Molecular Formula
- C37H30ClIrOP2
- Molecular Mass
- 780.26 g/mol
Identifiers
CAS Registry Number
14871-41-1
SMILES
[C-]#[O+].[Cl-].[Ir+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
CTCCWDNFEUFLCM-UHFFFAOYSA-M
InChI
InChI=1S/2C18H15P.CO.ClH.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1
Names and Synonyms
- Vaska'S Complex Common Name
- Iridium, carbonylchlorobis(triphenylphosphine)- Synonym
- Iridium, chlorocarbonylbis(triphenylphosphine)- Synonym
- Carbonylchlorobis(triphenylphosphine)iridium Synonym
- Bis(triphenylphosphine)iridiumcarbonyl chloride Synonym
- Chlorocarbonylbis(triphenylphosphine)iridium Synonym
- Carbonylbis(triphenylphosphine)iridium chloride Synonym
- Bis(triphenylphosphine)chlorocarbonyliridium(I) Synonym
- Bis(triphenylphosphine)carbonylchloroiridium Synonym
- Bis(triphenylphosphine)carbonyliridium chloride Synonym
- NSC 244961 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 780.26 g/mol | CAS Common Chemistry |
| 780.2640000000002 g/mol | RDKit | |
| 780.264 g/mol | RDKit | |
| 784.293 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vaska%27s_complex | CAS Common Chemistry |
| Canonical SMILES | O#C[Ir+]([Cl-])([P](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)[P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H15P.CO.ClH.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTCCWDNFEUFLCM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Carbonylchlorobis(triphenylphosphine)iridium | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 19.9 Ų | RDKit |
| LogP | 3.853590000000004 | RDKit |
| 3.8536 | RDKit | |
| Molar Refractivity | 174.22549999999956 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 780.10896792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 780.26 g/mol. Edit any field — others recompute live.
