Info
| ID | 5014 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 4} |
| Abbreviation | 1 |
| SMILES | COc1ccnc(-c2cc(OC)ccn2)c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
TUCAN
C42H32IrN4O2/(1-39)(2-36)(3-49)(4-54)(5-50)(6-38)(7-42)(8-37)(9-43)(10-35)(11-47)(12-55)(13-63)(14-48)(15-66)(16-71)(17-71)(18-56)(19-51)(20-41)(21-52)(22-53)(23-44)(24-71)(25-72)(26-45)(27-64)(28-46)(29-40)(30-65)(31-72)(32-72)(33-37)(33-59)(34-40)(34-60)(35-50)(35-58)(36-42)(36-57)(37-39)(38-39)(38-49)(40-53)(41-58)(41-64)(42-50)(43-52)(43-54)(44-62)(44-65)(45-51)(45-53)(46-52)(46-62)(47-63)(47-73)(48-67)(48-73)(49-59)(51-60)(54-61)(55-66)(55-74)(56-70)(56-74)(57-58)(57-68)(59-68)(60-69)(61-62)(61-69)(63-77)(64-75)(65-76)(66-78)(67-70)(67-77)(68-75)(69-76)(70-78)(71-79)(72-80)(73-79)(74-80)(75-81)(76-81)(77-81)(78-81)
Measurements (1)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549 | 0.85 | — | 10.1021/acs.jmedchem.5b00375 | 2015 |
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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