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Molecule
Dichlorotris(Triphenylphosphine)Ruthenium(Ii)
CAS: 15529-49-4 · C54H45Cl2P3Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15529-49-4
- Molecular Formula
- C54H45Cl2P3Ru
- Molecular Mass
- 958.85 g/mol
Identifiers
CAS Registry Number
15529-49-4
SMILES
[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
WIWBLJMBLGWSIN-UHFFFAOYSA-L
InChI
InChI=1S/3C18H15P.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h3*1-15H;2*1H;/q;;;;;+2/p-2
Names and Synonyms
- Dichlorotris(Triphenylphosphine)Ruthenium(Ii) Synonym
- Ruthenium, dichlorotris(triphenylphosphine)- Synonym
- Dichlorotris(triphenylphosphine)ruthenium Synonym
- Tris(triphenylphosphine)ruthenium dichloride Synonym
- Tris(triphenylphosphine)ruthenium(II) dichloride Synonym
- Ruthenium tris(triphenylphosphine) dichloride Synonym
- Tris(triphenylphosphine)dichlororuthenium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 958.85 g/mol | CAS Common Chemistry |
| 958.8520000000002 g/mol | RDKit | |
| 958.852 g/mol | RDKit | |
| 963.886 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorotris(triphenylphosphine)ruthenium(II) | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ru+2]([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)[P](C=7C=CC=CC7)(C=8C=CC=CC8)C=9C=CC=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/3C18H15P.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h3*1-15H;2*1H;/q;;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WIWBLJMBLGWSIN-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Dichlorotris(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.33990000000001 | RDKit |
| 4.3399 | RDKit | |
| Molar Refractivity | 255.44399999999928 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 958.1154659900001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 958.85 g/mol. Edit any field — others recompute live.
