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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
Names and Synonyms:
Dichlorotris(Triphenylphosphine)Ruthenium(Ii)
Ruthenium, dichlorotris(triphenylphosphine)-
Dichlorotris(triphenylphosphine)ruthenium
Tris(triphenylphosphine)ruthenium dichloride
Tris(triphenylphosphine)ruthenium(II) dichloride
Ruthenium tris(triphenylphosphine) dichloride
Tris(triphenylphosphine)dichlororuthenium
Identifiers:
SMILES:
[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
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
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 | 958.85 g/mol | CAS Common Chemistry |
| 958.8520000000002 g/mol | RDKit | |
| 958.1154659900001 g/mol | RDKit | |
| 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 |
| Dichlorotris(triphenylphosphine)ruthenium(II) | 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 |
| Molar Refractivity | 255.44399999999928 | RDKit |
