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Molecule
Cyclooctadiene Iridium Chloride Dimer
CAS: 12112-67-3 · C16H24Cl2Ir2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12112-67-3
- Molecular Formula
- C16H24Cl2Ir2
- Molecular Mass
- 671.71 g/mol
Identifiers
CAS Registry Number
12112-67-3
SMILES
C1=CCCC=CCC1.C1=CCCC=CCC1.[Cl-].[Cl-].[Ir+].[Ir+]
InChI Key
ZFOUDQNHNLDNLD-UHFFFAOYSA-L
InChI
InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2
Names and Synonyms
- Cyclooctadiene Iridium Chloride Dimer Synonym
- Iridium, di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]di- Synonym
- Iridium, di-μ-chlorobis(1,5-cyclooctadiene)di- Synonym
- Iridium, dichlorobis(cyclooctadiene)di- Synonym
- 1,5-Cyclooctadiene, iridium complex Synonym
- Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium Synonym
- Di-μ-Chlorobis(π-1,5-cyclooctadiene)diiridium Synonym
- μ,μ-Dichlorobis(1,5-cyclooctadiene)diiridium Synonym
- Di-μ-Chlorobis(1,5-cyclooctadiene)diiridium Synonym
- Dichlorobis(cyclooctadiene)diiridium Synonym
- Chloro(1,5-cyclooctadiene)iridium dimer Synonym
- 5-Chlorobis(1,5-cyclooctadiene)diiridium Synonym
- Dichlorobis(1,5-cyclooctadiene)diiridium Synonym
- Cyclooctadieneiridium chloride dimer Synonym
- (1,5-Cyclooctadiene)iridium chloride dimer Synonym
- Dichlorobis(η4-1,5-cyclooctadiene)diiridium Synonym
- (1,5-Cyclooctadiene)chloroiridium dimer Synonym
- Bis(chloro(1,5-cyclooctadiene)iridium) Synonym
- Di-μ-chlorobis(η4-1,5-cyclooctadiene)diiridium Synonym
- Bis(μ-chloro)bis(1,5-cyclooctadiene)diiridium Synonym
- Bis((μ-chloro)(1,5-cyclooctadiene)iridium) Synonym
- (η4-1,5-Cyclooctadiene)iridium chloride dimer Synonym
- Di-μ-chlorobis(η4-1,5-cyclooctadiene)diiridium(I) Synonym
- Chloro(cyclooctadiene)iridium dimer Synonym
- Bis(chloro(cyclooctadiene)iridium) Synonym
- NSC 326162 Synonym
- Di-μ2-chlorobis(1,5-cyclooctadiene)diiridium Synonym
- Bis(1,5-cyclooctadiene)diiridium(I) dichloride Synonym
- Di-μ-chlorobis[(1,5-cyclooctadiene)iridium] Synonym
- Bis[μ-chloro(η4-1,5-cyclooctadiene)iridium] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 671.71 g/mol | CAS Common Chemistry |
| 672.051358928 g/mol | RDKit | |
| 671.708 g/mol | RDKit | |
| 679.766 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclooctadiene_iridium_chloride_dimer | CAS Common Chemistry |
| Canonical SMILES | [Cl-]1[Ir+]234([Cl-][Ir+]1567[CH]=8CC[CH]7=[CH]6CC[CH]85)[CH]=9CC[CH]4=[CH]3CC[CH]92 | CAS Common Chemistry |
| InChI | InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFOUDQNHNLDNLD-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium | CAS Common Chemistry |
| Cyclooctadiene iridium chloride dimer | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.6513999999999978 | RDKit |
| -0.6514 | RDKit | |
| Molar Refractivity | 73.49600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 671.708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 671.71 g/mol. Edit any field — others recompute live.
