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Molecule
Ruthenium, Dichloro[(1,2,3,4,5-Η)-1,2,3,4,5-Pentamethyl-2,4-Cyclopentadien-1-Yl]-, Homopolymer
CAS: 96503-27-4 · C10H15Cl2Ru
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96503-27-4
- Molecular Formula
- C10H15Cl2Ru
- Molecular Mass
- 307.21 g/mol
Identifiers
CAS Registry Number
96503-27-4
SMILES
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Ru+3]
InChI Key
CYZFXADFTDEWTL-UHFFFAOYSA-L
InChI
InChI=1S/C10H15.2ClH.Ru/c1-6-7(2)9(4)10(5)8(6)3;;;/h1-5H3;2*1H;/q-1;;;+3/p-2
Names and Synonyms
- Ruthenium, Dichloro[(1,2,3,4,5-Η)-1,2,3,4,5-Pentamethyl-2,4-Cyclopentadien-1-Yl]-, Homopolymer Systematic Name
- Ruthenium, dichloro[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]-, homopolymer Synonym
- 1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-, ruthenium complex, homopolymer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.21 g/mol | CAS Common Chemistry |
| 307.206 g/mol | RDKit | |
| 314.256 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Ru+3]1234([Cl-])C=5(C)C4(C)=C3(C)[C-]2(C)C51C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15.2ClH.Ru/c1-6-7(2)9(4)10(5)8(6)3;;;/h1-5H3;2*1H;/q-1;;;+3/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=CYZFXADFTDEWTL-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Ruthenium, dichloro[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]-, homopolymer | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -3.0468999999999973 | RDKit |
| -3.0469 | RDKit | |
| Molar Refractivity | 45.72000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 306.95943014 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 = 307.21 g/mol. Edit any field — others recompute live.
