| CAS Number | 41612-46-8 |
| Catalog Number | AG00BZDW(AGN-PC-0RQUA8) |
| Chemical Name | Tris(norbornadiene)(acetylacetonato)iridium(III) |
| IUPAC Name | bicyclo[2.2.1]hepta-2,5-diene;iridium;(Z)-4-oxopent-2-en-2-olate |
| InChI | InChI=1S/3C7H8.C5H8O2.Ir/c3*1-2-7-4-3-6(1)5-7;1-4(6)3-5(2)7;/h3*1-4,6-7H,5H2;3,6H,1-2H3;/p-1/b;;;4-3-; |
| InChI Key | ATNPDBQVYULDKK-YOLRLSNNSA-M |
| MDL Number | MFCD28167048 |
| Molecular Formula | C26H25IrO2 |
| Molecular Weight | 561.6925 |
| SMILES | CC1=O[Ir+3]2345([C-]6C(C7CC6C=C7)C8[C-]5C9CC8C=C9)(O=C(C)[CH-]1)C%10=C2C%11C3=C4C%10C%11 |
| Synonyms | |
| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 568.19533g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 567.7g/mol |
| Monoisotopic Mass | 568.19533g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 40.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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