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Molecule
Di-Μ-Chlorodichlorobis[(1,2,3,4,5,6-Η)-1,3,5-Trimethylbenzene]Diruthenium
CAS: 52462-31-4 · C18H24Cl4Ru2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52462-31-4
- Molecular Formula
- C18H24Cl4Ru2
- Molecular Mass
- 584.34 g/mol
Identifiers
CAS Registry Number
52462-31-4
SMILES
Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2]
InChI Key
BURZEBAWJUANFF-UHFFFAOYSA-J
InChI
InChI=1S/2C9H12.4ClH.2Ru/c2*1-7-4-8(2)6-9(3)5-7;;;;;;/h2*4-6H,1-3H3;4*1H;;/q;;;;;;2*+2/p-4
Names and Synonyms
- Di-Μ-Chlorodichlorobis[(1,2,3,4,5,6-Η)-1,3,5-Trimethylbenzene]Diruthenium Systematic Name
- Ruthenium, di-μ-chlorodichlorobis[(1,2,3,4,5,6-η)-1,3,5-trimethylbenzene]di- Synonym
- Bis[(η6-1,3,5-trimethylbenzene)dichlororuthenium] Synonym
- Dichloro(mesitylene)ruthenium dimer Synonym
- [RuCl2(mesitylene)]2 Synonym
- Di-μ-chlorodichlorobis[(1,2,3,4,5,6-η)-1,3,5-trimethylbenzene]diruthenium Synonym
- Tetrachlorobis(mesitylene)diruthenium Synonym
- Bis(dichloro(η6-(1,3,5-trimethylbenzene))ruthenium) Synonym
- Bis(dichloro(1,3,5-trimethylbenzene)ruthenium) Synonym
- (Mesitylene)dichlororuthenium dimer Synonym
- Bis[dichloro(mesityl)ruthenium] Synonym
- Bis(chloro(μ-chloro)(η6-1,3,5-trimethylbenzene)ruthenium) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.34 g/mol | CAS Common Chemistry |
| 584.3419999999999 g/mol | RDKit | |
| 584.342 g/mol | RDKit | |
| 594.41 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Ru+2]123456([Cl-][Ru+2]789%10%11([Cl-])([Cl-]1)[CH]=%12C%11(C)=[CH]%10C9(C)=[CH]8C%127C)[CH]=%13C6(C)=[CH]5C4(C)=[CH]3C%132C | CAS Common Chemistry |
| InChI | InChI=1S/2C9H12.4ClH.2Ru/c2*1-7-4-8(2)6-9(3)5-7;;;;;;/h2*4-6H,1-3H3;4*1H;;/q;;;;;;2*+2/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=BURZEBAWJUANFF-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Di-μ-chlorodichlorobis[(1,2,3,4,5,6-η)-1,3,5-trimethylbenzene]diruthenium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -6.765280000000005 | RDKit |
| -6.7653 | RDKit | |
| Molar Refractivity | 81.30600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 583.871910088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 584.34 g/mol. Edit any field — others recompute live.
