Info
| ID | 5127 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | NecroIr1 |
| SMILES | Cc1ccnc(-c2cc(-c3nc4ccccc4o3)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C40H29IrN5O/(1-53)(2-59)(3-43)(4-42)(5-33)(6-34)(7-44)(8-49)(9-50)(10-46)(11-60)(12-35)(13-48)(14-40)(15-30)(16-30)(17-37)(18-30)(19-54)(20-62)(21-36)(22-47)(23-52)(24-45)(25-38)(26-39)(27-41)(28-51)(29-61)(30-55)(31-43)(31-56)(32-46)(32-57)(33-42)(33-63)(34-35)(34-43)(35-49)(36-41)(36-51)(37-55)(37-61)(38-58)(38-62)(39-55)(39-67)(40-53)(40-66)(41-46)(42-44)(44-59)(45-53)(45-54)(47-48)(47-64)(48-50)(49-56)(50-60)(51-57)(52-58)(52-65)(54-68)(56-63)(57-64)(58-69)(59-71)(60-72)(61-73)(62-70)(63-71)(64-72)(65-67)(65-70)(66-68)(66-74)(67-73)(68-75)(69-74)(69-75)(71-76)(72-76)(73-76)(74-76)(75-76)
Measurements (8)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| MDA-MB-231 | 0.87 | — | 10.1039/d0qi01430c | 2021 |
| A549 | 1.3 | — | 10.1039/d0qi01430c | 2021 |
| SGC-7901 | 1.4 | — | 10.1039/d0qi01430c | 2021 |
| HeLa | 1.8 | — | 10.1039/d0qi01430c | 2021 |
| SW620 | 2.4 | — | 10.1039/d0qi01430c | 2021 |
| MCF-7 | 2.7 | — | 10.1039/d0qi01430c | 2021 |
| A549cisR | 3.2 | — | 10.1039/d0qi01430c | 2021 |
| LO2 | 8.2 | — | 10.1039/d0qi01430c | 2021 |
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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