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Molecule
Iridium Acetylacetonate
CAS: 15635-87-7 · C15H21IrO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15635-87-7
- Molecular Formula
- C15H21IrO6
- Molecular Mass
- 489.5440000000001 g/mol
Identifiers
CAS Registry Number
15635-87-7
SMILES
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Ir+3]
InChI Key
BLVXYOWATGKJHQ-UHFFFAOYSA-N
InChI
InChI=1S/3C5H7O2.Ir/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Names and Synonyms
- Iridium Acetylacetonate Synonym
- Iridium, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)- Synonym
- Iridium, tris(2,4-pentanedionato)- Synonym
- Iridium, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)- Synonym
- Iridium, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)- Synonym
- (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)iridium Synonym
- Iridium acetylacetonate Synonym
- Tris(acetylacetonato)iridium Synonym
- Acetylacetone iridium(III) salt Synonym
- Iridium tris(acetylacetonate) Synonym
- Iridium(III) acetylacetonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Iridium_acetylacetonate | CAS Common Chemistry |
| Canonical SMILES | O1=C([CH-]C(=O[Ir+3]123(O=C([CH-]C(=O2)C)C)O=C([CH-]C(=O3)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C5H7O2.Ir/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLVXYOWATGKJHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)iridium | CAS Common Chemistry |
| Molecular Mass | 489.5440000000001 g/mol | RDKit |
| 490.09673979199994 g/mol | RDKit | |
| 489.544 g/mol | RDKit | |
| 495.592 g/mol | chempirical lib | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.41999999999999 Ų | RDKit |
| 102.42 Ų | RDKit | |
| LogP | 1.1035700000000002 | RDKit |
| 1.1036 | RDKit | |
| Molar Refractivity | 76.98600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 489.54 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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 = 489.54 g/mol. Edit any field — others recompute live.
