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Molecule
Decamethylzirconocene Dichloride
CAS: 54039-38-2 · C20H30Cl2Zr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54039-38-2
- Molecular Formula
- C20H30Cl2Zr
- Molecular Mass
- 432.59 g/mol
Identifiers
CAS Registry Number
54039-38-2
SMILES
Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Zr+4]
InChI Key
UJYDWRDELGVHLP-UHFFFAOYSA-L
InChI
InChI=1S/2C10H15.2ClH.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Decamethylzirconocene Dichloride Common Name
- Zirconium, dichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]- Synonym
- Dichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]zirconium Synonym
- Bis(pentamethylcyclopentadienyl)zirconium dichloride Synonym
- Dichlorobis(η5-pentamethylcyclopentadienyl)zirconium Synonym
- Decamethylzirconocene dichloride Synonym
- Dichlorobis(pentamethylcyclopentadienyl)zirconium Synonym
- Bis(1,2,3,4,5-pentamethylcyclopentadienyl)zirconium dichloride Synonym
- Bis(η5-pentamethylcyclopentadienyl)zirconium dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.59 g/mol | CAS Common Chemistry |
| 442.664 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Decamethylzirconocene_dichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Zr+4]12345678([Cl-])(C=9(C)C4(C)=C3(C)[C-]2(C)C91C)C=%10(C)C8(C)=C7(C)[C-]6(C)C%105C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H15.2ClH.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJYDWRDELGVHLP-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Bis(pentamethylcyclopentadienyl)zirconium dichloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | -0.09929999999999684 | RDKit |
| -0.0993 | RDKit | |
| Molar Refractivity | 91.44000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 430.07716072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 432.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30Cl2Zr.
