Info
| ID | 5791 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | Ir-Mito1 |
| SMILES | COc1ccc(C(=O)Nc2cc3cccnc3c3ncccc23)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C42H31IrN5O2/(1-62)(2-39)(3-52)(4-35)(5-46)(6-49)(7-38)(8-47)(9-37)(10-63)(11-34)(12-55)(13-50)(14-71)(15-71)(16-71)(17-44)(18-65)(19-42)(20-56)(21-48)(22-54)(23-40)(24-43)(25-41)(26-64)(27-45)(28-53)(29-51)(30-36)(31-74)(32-52)(32-57)(33-54)(33-58)(34-39)(34-46)(35-37)(35-62)(36-40)(36-49)(37-47)(38-48)(38-63)(39-57)(40-58)(41-44)(41-65)(42-45)(42-64)(43-60)(43-69)(44-60)(45-59)(46-52)(47-66)(48-53)(49-54)(50-55)(50-72)(51-56)(51-72)(53-70)(55-61)(56-61)(57-66)(58-70)(59-68)(59-69)(60-67)(61-73)(62-75)(63-77)(64-78)(65-76)(66-75)(67-68)(67-76)(68-78)(69-74)(70-77)(71-80)(72-80)(73-74)(73-79)(75-81)(76-81)(77-81)(78-81)(80-81)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| 5637 | 4.5 | 1.4 | 10.1016/j.jcis.2024.12.073 | 2025 |
| MB49 | 5.8 | 4.3 | 10.1016/j.jcis.2024.12.073 | 2025 |
| SW780 | 6.9 | 3.5 | 10.1016/j.jcis.2024.12.073 | 2025 |
Source-assisted 2D generator
Builds the drawing from source ligand graphs and explicit donor metadata, then uses Metal2D only for layout. Publication output uses black bonds without arrows or colour highlighting; validated octahedral enantiomers are encoded directly with solid and hashed wedge bonds.
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