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Dicarbonyldichlorobis(Triphenylphosphine)Ruthenium
CAS: 14564-35-3 | C38H30Cl2O2P2Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14564-35-3
Molecular Formula:
C38H30Cl2O2P2Ru
Molecular Mass:
752.58 g/mol
Names and Synonyms:
Dicarbonyldichlorobis(Triphenylphosphine)Ruthenium
Ruthenium, dicarbonyldichlorobis(triphenylphosphine)-
Ruthenium, dichlorodicarbonylbis(triphenylphosphine)-
Dicarbonyldichlorobis(triphenylphosphine)ruthenium
Dicarbonylbis(triphenylphosphine)ruthenium dichloride
Identifiers:
SMILES:
[C-]#[O+].[C-]#[O+].[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/2C18H15P.2CO.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;;/h2*1-15H;;;2*1H;/q;;;;;;+2/p-2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 | 752.58 g/mol | CAS Common Chemistry |
| 752.5800000000002 g/mol | RDKit | |
| 752.01415812 g/mol | RDKit | |
| Canonical SMILES | O#C[Ru+2]([Cl-])([Cl-])(C#O)([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.2CO.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;;/h2*1-15H;;;2*1H;/q;;;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=PXURRFCLQDNZOY-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Dicarbonyldichlorobis(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 39.8 Ų | RDKit |
| LogP | 0.8200800000000072 | RDKit |
| Molar Refractivity | 178.15499999999955 | RDKit |
