Info
| ID | 5869 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | IrBA |
| SMILES | O=C(Nc1ccnc(-c2ccccn2)c1)OCc1ccc(B(O)O)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C40H32BIrN5O4/(1-42)(2-37)(3-36)(4-41)(5-44)(6-54)(7-63)(8-64)(9-39)(10-66)(11-38)(12-43)(13-49)(14-65)(15-56)(16-57)(17-48)(18-72)(19-46)(20-52)(21-50)(22-40)(23-45)(24-47)(25-72)(26-53)(27-55)(28-58)(29-51)(30-74)(31-79)(32-80)(33-59)(33-79)(33-80)(34-40)(34-61)(35-51)(35-62)(36-37)(36-61)(37-41)(38-39)(38-42)(39-67)(40-41)(42-63)(43-55)(43-69)(44-45)(44-54)(45-51)(46-52)(46-60)(47-70)(47-71)(48-49)(48-57)(49-68)(50-55)(50-64)(52-59)(53-58)(53-59)(54-62)(56-65)(56-70)(57-66)(58-60)(60-72)(61-67)(62-69)(63-75)(64-77)(65-78)(66-76)(67-75)(68-71)(68-76)(69-77)(70-74)(71-78)(72-82)(73-74)(73-81)(73-82)(75-83)(76-83)(77-83)(78-83)(82-83)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A375 | 85 | 0.8 | 10.1021/jacs.3c00254 | 2023 |
| A549 | — | 1 | 10.1021/jacs.3c00254 | 2023 |
| MCF-7 | — | 1.8 | 10.1021/jacs.3c00254 | 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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