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Molecule
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
Identifiers
CAS Registry Number
15243-33-1
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 Key
NQZFAUXPNWSLBI-UHFFFAOYSA-N
InChI
InChI=1S/12CO.3Ru/c12*1-2;;;
Names and Synonyms
- Triruthenium Dodecacarbonyl Synonym
- Ruthenium, dodecacarbonyltri-, triangulo Synonym
- Ruthenium carbonyl (Ru3(CO)12) Synonym
- Triruthenium dodecacarbonyl Synonym
- Dodecacarbonyltriruthenium Synonym
- cyclo-Tris(tetracarbonylruthenium)(3Ru-Ru) Synonym
- Dodecacarbonyl-triangulo-triruthenium Synonym
- Triangulo-Triruthenium dodecacarbonyl Synonym
- Triruthenium dodecacarbonyl [Ru3(CO)12] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 639.33 g/mol | CAS Common Chemistry |
| 641.65202334 g/mol | RDKit | |
| 648.402 g/mol | chempirical lib | |
| 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 |
| 238.8 Ų | RDKit | |
| LogP | -0.4576200000000001 | RDKit |
| -0.4576 | RDKit | |
| Molar Refractivity | 47.154 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 639.3299999999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 639.33 g/mol. Edit any field — others recompute live.
