Info
| ID | 6044 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | IrL1 |
| SMILES | CCCCn1c(-c2ccc(Br)cn2)nc2cc(C)ccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C39H34BrIrN5/(1-36)(2-44)(3-63)(4-51)(5-50)(6-43)(7-52)(8-42)(9-65)(10-54)(11-46)(12-39)(13-36)(14-53)(15-58)(16-59)(17-66)(18-58)(19-57)(20-64)(21-35)(22-59)(23-56)(24-35)(25-49)(26-55)(27-40)(28-35)(29-48)(30-36)(31-41)(32-45)(33-47)(34-66)(35-59)(36-61)(37-50)(37-60)(38-53)(38-62)(39-52)(39-67)(40-54)(40-69)(41-49)(41-71)(42-50)(42-51)(43-51)(43-60)(44-52)(44-63)(45-53)(45-55)(46-54)(46-65)(47-55)(47-62)(48-56)(48-70)(49-61)(56-73)(57-61)(57-68)(58-59)(58-66)(60-67)(62-69)(63-75)(64-73)(64-78)(65-76)(66-74)(67-75)(68-71)(68-77)(69-76)(70-72)(70-78)(71-74)(72-74)(72-77)(73-79)(75-80)(76-80)(77-80)(78-80)
Measurements (4)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549 | 0.16 | 0.025 | 10.1021/acsabm.5c00393 | 2025 |
| HT-29 | 0.23 | 0.014 | 10.1021/acsabm.5c00393 | 2025 |
| HT-29 | 0.36 | 0.034 | 10.1021/acsabm.5c00393 | 2025 |
| A549 | 0.49 | 0.027 | 10.1021/acsabm.5c00393 | 2025 |
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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