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Molecule
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
Identifiers
CAS Registry Number
14564-35-3
SMILES
[C-]#[O+].[C-]#[O+].[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
PXURRFCLQDNZOY-UHFFFAOYSA-L
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
Names and Synonyms
- Dicarbonyldichlorobis(Triphenylphosphine)Ruthenium Synonym
- Ruthenium, dicarbonyldichlorobis(triphenylphosphine)- Synonym
- Ruthenium, dichlorodicarbonylbis(triphenylphosphine)- Synonym
- Dicarbonyldichlorobis(triphenylphosphine)ruthenium Synonym
- Dicarbonylbis(triphenylphosphine)ruthenium dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 752.58 g/mol | CAS Common Chemistry |
| 752.5800000000002 g/mol | RDKit | |
| 757.614 g/mol | chempirical lib | |
| 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 |
| 0.8201 | RDKit | |
| Molar Refractivity | 178.15499999999955 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 752.01415812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 752.58 g/mol. Edit any field — others recompute live.
