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Iridium Acetylacetonate
CAS: 15635-87-7 | C15H21IrO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15635-87-7
Molecular Formula:
C15H21IrO6
Molecular Mass:
489.54 g/mol
Names and Synonyms:
Iridium Acetylacetonate
Iridium, tris(2,4-pentanedionato-κO2,κO4)-, (OC-6-11)-
Iridium, tris(2,4-pentanedionato)-
Iridium, tris(2,4-pentanedionato-O,O′)-, (OC-6-11)-
Iridium, tris(2,4-pentanedionato-κO,κO′)-, (OC-6-11)-
(OC-6-11)-Tris(2,4-pentanedionato-κO2,κO4)iridium
Iridium acetylacetonate
Tris(acetylacetonato)iridium
Acetylacetone iridium(III) salt
Iridium tris(acetylacetonate)
Iridium(III) acetylacetonate
Identifiers:
SMILES:
CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[Ir+3]
InChI:
InChI=1S/3C5H7O2.Ir/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.54 g/mol | CAS Common Chemistry |
| 489.5440000000001 g/mol | RDKit | |
| 490.09673979199994 g/mol | RDKit | |
| 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 |
| Iridium acetylacetonate | CAS Common Chemistry | |
| 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 |
| LogP | 1.1035700000000002 | RDKit |
| Molar Refractivity | 76.98600000000003 | RDKit |
