Info
| ID | 5741 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 4} |
| Abbreviation | Ir1 |
| SMILES | Clc1ccnc2c1ccc1c(Cl)ccnc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12 |
TUCAN
C38H22Cl2IrN4/(1-53)(2-36)(3-27)(4-38)(5-40)(6-29)(7-33)(8-25)(9-37)(10-39)(11-51)(12-52)(13-28)(14-41)(15-54)(16-26)(17-31)(18-35)(19-32)(20-30)(21-34)(22-42)(23-29)(23-43)(24-33)(24-46)(25-27)(25-53)(26-37)(26-44)(27-45)(28-51)(28-59)(29-36)(30-36)(30-44)(31-39)(31-49)(32-38)(32-54)(33-40)(34-40)(34-49)(35-42)(35-48)(37-45)(38-47)(39-47)(41-52)(41-60)(42-50)(43-44)(43-55)(45-55)(46-49)(46-58)(47-58)(48-56)(48-59)(50-57)(50-60)(51-63)(52-64)(53-61)(54-62)(55-61)(56-57)(56-63)(57-64)(58-62)(59-65)(60-66)(61-67)(62-67)(63-67)(64-67)
Measurements (5)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HeLa | 0.83 | — | 10.1016/j.bioorg.2023.106867 | 2023 |
| NCI-H1299 | 4.1 | — | 10.1016/j.bioorg.2023.106867 | 2023 |
| MDA-MB-231 | 6.7 | — | 10.1016/j.bioorg.2023.106867 | 2023 |
| LO2 | 7.4 | — | 10.1016/j.bioorg.2023.106867 | 2023 |
| HepG2 | 7.6 | — | 10.1016/j.bioorg.2023.106867 | 2023 |
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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