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Molecule
Pentamethylcyclopentadienyl Iridium Dichloride Dimer
CAS: 12354-84-6 · C20H30Cl4Ir2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12354-84-6
- Molecular Formula
- C20H30Cl4Ir2
- Molecular Mass
- 796.71 g/mol
Identifiers
CAS Registry Number
12354-84-6
SMILES
Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3]
InChI Key
MMAGMBCAIFVRGJ-UHFFFAOYSA-J
InChI
InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4
Names and Synonyms
- Pentamethylcyclopentadienyl Iridium Dichloride Dimer Common Name
- Iridium, di-μ-chlorodichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]di- Synonym
- Pentamethylcyclopentadienyliridium(III) dichloride dimer Synonym
- [Cp*IrCl2]2 Synonym
- 1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-, iridium complex Synonym
- Bis[dichloro(pentamethylcyclopentadienyl)iridium] Synonym
- (Pentamethylcyclopentadienyl)iridium dichloride dimer Synonym
- Di-μ-chlorodichlorobis(pentamethylcyclopentadienyl)diiridium Synonym
- Tetrachlorobis(pentamethylcyclopentadienyl)diiridium Synonym
- Bis((μ-chloro)chloro(η5-pentamethylcyclopentadienyl)iridium) Synonym
- Bis(dichloro(η5-pentamethylcyclopentadienyl)iridium) Synonym
- Bis(dichloro(η5-η-pentamethylcyclopentadienyl)iridium) Synonym
- Tetrachlorobis(η5-pentamethylcyclopentadienyl)diiridium Synonym
- Dichlorobis(μ2-chloro)bis(η5-pentamethylcyclopentadienyl)diiridium Synonym
- (η5-Pentamethylcyclopentadienyl)iridium dichloride dimer Synonym
- Bis(chloro(μ2-chloro)(η5-pentamethylcyclopentadienyl)iridium) Synonym
- Dichlorodi-μ-chlorobis(η5-pentamethylcyclopentadienyl)diiridium Synonym
- Bis(pentamethylcyclopentadienyliridium dichloride) Synonym
- Di-μ-chlorobis(chloro(η5-pentamethylcyclopentadienyl)iridium) Synonym
- Bis(μ-chloro)bis[chloro(η5-pentamethylcyclopentadienyl)iridium] Synonym
- Dichloro(pentamethylcyclopentadienyl)iridium dimer Synonym
- Dichloro(pentamethylcyclopentadienyl)iridium(III) dimer Synonym
- Bis(pentamethylcyclopentadiene)tetrachlorodiiridium Synonym
- (Ir(Cp*)Cl2)2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 796.71 g/mol | CAS Common Chemistry |
| 796.7059999999999 g/mol | RDKit | |
| 796.706 g/mol | RDKit | |
| 810.806 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentamethylcyclopentadienyl_iridium_dichloride_dimer | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ir+3]12345([Cl-][Ir+3]6789([Cl-])([Cl-]1)C=%10(C)C9(C)=C8(C)[C-]7(C)C%106C)C=%11(C)C5(C)=C4(C)[C-]3(C)C%112C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=MMAGMBCAIFVRGJ-UHFFFAOYSA-J | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) @ Solvent: Chloroform, Hexane | CAS Common Chemistry |
| Name | Iridium, di-μ-chlorodichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]di- | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | -6.093800000000005 | RDKit |
| -6.0938 | RDKit | |
| Molar Refractivity | 91.44000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 796.0360144800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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.
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MW = 796.71 g/mol. Edit any field — others recompute live.
