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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
Names and Synonyms:
Vaska'S Complex
Iridium, carbonylchlorobis(triphenylphosphine)-
Iridium, chlorocarbonylbis(triphenylphosphine)-
Carbonylchlorobis(triphenylphosphine)iridium
Bis(triphenylphosphine)iridiumcarbonyl chloride
Chlorocarbonylbis(triphenylphosphine)iridium
Carbonylbis(triphenylphosphine)iridium chloride
Bis(triphenylphosphine)chlorocarbonyliridium(I)
Bis(triphenylphosphine)carbonylchloroiridium
Bis(triphenylphosphine)carbonyliridium chloride
NSC 244961
Identifiers:
SMILES:
[C-]#[O+].[Cl-].[Ir+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 780.26 g/mol | CAS Common Chemistry |
| 780.2640000000002 g/mol | RDKit | |
| 780.10896792 g/mol | RDKit | |
| 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 |
| Vaska's complex | 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 |
| Molar Refractivity | 174.22549999999956 | RDKit |
