Info
| ID | 5041 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 6} |
| Abbreviation | Ir6 |
| SMILES | [c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1 |
TUCAN
C40H24IrN6S2/(1-35)(2-29)(3-34)(4-61)(5-31)(6-32)(7-37)(8-36)(9-30)(10-40)(11-49)(12-50)(13-62)(14-33)(15-38)(16-51)(17-52)(18-28)(19-27)(20-39)(21-44)(22-43)(23-42)(24-41)(25-40)(25-63)(26-42)(26-64)(27-33)(27-50)(28-39)(28-45)(29-37)(29-46)(30-35)(30-47)(31-38)(31-49)(32-33)(32-54)(34-47)(34-53)(35-37)(36-46)(36-57)(38-48)(39-52)(40-62)(41-43)(41-44)(42-61)(43-51)(44-60)(45-55)(45-56)(46-47)(48-58)(48-59)(49-66)(50-67)(51-68)(52-69)(53-57)(53-70)(54-63)(54-67)(55-59)(55-70)(56-58)(56-69)(57-65)(58-66)(59-65)(60-64)(60-68)(61-71)(62-72)(63-72)(64-71)(67-73)(68-73)(69-73)(70-73)(71-73)(72-73)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549 | 0.25 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| HeLa | 0.33 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| A549cisR | 0.63 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| PC-3 | 1.2 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| HepG2 | 2.3 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| HLF | 4.9 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
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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