Info
| ID | 5847 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 0 |
| Donor atoms | {"N": 7, "S": 1} |
| Abbreviation | Ir4 |
| SMILES | CN(C)C([S-])=NN=Cc1c(O)ccc2ccccc12.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1 |
TUCAN
C32H28IrN7OS/(1-52)(2-31)(3-55)(4-53)(5-32)(6-54)(7-44)(8-34)(9-40)(10-38)(11-50)(12-50)(13-50)(14-46)(15-41)(16-36)(17-33)(18-39)(19-43)(20-51)(21-56)(22-42)(23-37)(24-35)(25-45)(26-51)(27-51)(28-68)(29-33)(29-57)(30-39)(30-58)(31-52)(31-53)(32-40)(32-57)(33-34)(34-40)(35-36)(35-47)(36-37)(37-41)(38-43)(38-58)(39-45)(41-49)(42-46)(42-49)(43-45)(44-54)(44-55)(46-59)(47-48)(47-49)(48-56)(48-59)(50-61)(51-61)(52-65)(53-62)(54-63)(55-66)(56-67)(57-62)(58-63)(59-68)(60-61)(60-64)(60-69)(62-65)(63-66)(64-67)(64-70)(65-70)(66-70)(67-70)(68-70)
Measurements (5)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| BEL-7402 | 2.1 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| LoVo | 2.2 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| BEL-7402cisR | 2.3 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| A375 | 2.4 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| HK-2 | 17 | — | 10.1021/acs.jmedchem.3c02227 | 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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