Info
| ID | 6119 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 0 |
| Donor atoms | {"O": 1, "N": 3} |
| Abbreviation | Br-Ir |
| SMILES | Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1.O=Cc1c[c-]c(-c2ccccn2)cc1.O=Cc1c[c-]c(-c2ccccn2)cc1 |
TUCAN
C34H22Cl2IrN3O3/(1-32)(2-27)(3-46)(4-26)(5-47)(6-35)(7-23)(8-30)(9-34)(10-28)(11-38)(12-36)(13-37)(14-23)(15-40)(16-29)(17-33)(18-31)(19-52)(20-53)(21-23)(22-39)(23-48)(24-36)(24-42)(25-37)(25-45)(26-27)(26-41)(27-42)(28-33)(28-43)(29-32)(29-34)(30-39)(30-48)(31-35)(31-38)(32-49)(33-45)(34-46)(35-50)(36-41)(37-43)(38-47)(39-44)(40-55)(40-56)(41-52)(42-49)(43-53)(44-51)(44-56)(45-50)(46-57)(47-59)(48-58)(49-57)(50-59)(51-54)(51-58)(52-61)(53-62)(54-55)(54-60)(55-64)(56-63)(57-65)(58-65)(59-65)
Measurements (4)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HepG2 | 4.8 | — | 10.1093/mtomcs/mfae032 | 2024 |
| HepG2 | 5 | — | 10.1093/mtomcs/mfae032 | 2024 |
| HL-7702 | — | — | 10.1093/mtomcs/mfae032 | 2024 |
| HL-7702 | — | — | 10.1093/mtomcs/mfae032 | 2024 |
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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