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Triruthenium Dodecacarbonyl
CAS: 15243-33-1 | C12O12Ru3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15243-33-1
Molecular Formula:
C12O12Ru3
Molecular Mass:
639.33 g/mol
Names and Synonyms:
Triruthenium Dodecacarbonyl
Ruthenium, dodecacarbonyltri-, triangulo
Ruthenium carbonyl (Ru3(CO)12)
Triruthenium dodecacarbonyl
Dodecacarbonyltriruthenium
cyclo-Tris(tetracarbonylruthenium)(3Ru-Ru)
Dodecacarbonyl-triangulo-triruthenium
Triangulo-Triruthenium dodecacarbonyl
Triruthenium dodecacarbonyl [Ru3(CO)12]
Identifiers:
SMILES:
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].[Ru]
InChI:
InChI=1S/12CO.3Ru/c12*1-2;;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 639.33 g/mol | CAS Common Chemistry |
| 639.3299999999999 g/mol | RDKit | |
| 641.65202334 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triruthenium_dodecacarbonyl | CAS Common Chemistry |
| Canonical SMILES | O#C[Ru]1(C#O)(C#O)(C#O)[Ru](C#O)(C#O)(C#O)(C#O)[Ru]1(C#O)(C#O)(C#O)C#O | CAS Common Chemistry |
| InChI | InChI=1S/12CO.3Ru/c12*1-2;;; | CAS Common Chemistry |
| InChI Key | InChIKey=NQZFAUXPNWSLBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triruthenium dodecacarbonyl | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 238.80000000000004 Ų | RDKit |
| LogP | -0.4576200000000001 | RDKit |
| Molar Refractivity | 47.154 | RDKit |
