Info
| ID | 5412 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 2 |
| Donor atoms | {"N": 6} |
| Abbreviation | Ir-PAG |
| SMILES | [c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc([S+](c2ccccc2)c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1 |
TUCAN
C53H37IrN6S/(1-48)(2-41)(3-42)(4-43)(5-55)(6-46)(7-56)(8-79)(9-50)(10-52)(11-70)(12-49)(13-77)(14-61)(15-53)(16-78)(17-64)(18-60)(19-51)(20-63)(21-58)(22-65)(23-62)(24-66)(25-40)(26-44)(27-59)(28-54)(29-80)(30-71)(31-69)(32-45)(33-47)(34-68)(35-67)(36-57)(37-92)(38-45)(38-73)(39-57)(39-76)(40-50)(40-52)(41-50)(41-88)(42-52)(42-88)(43-58)(43-72)(44-61)(44-62)(45-49)(46-49)(46-55)(47-56)(47-83)(48-56)(48-79)(51-65)(51-72)(53-64)(53-77)(54-57)(54-70)(55-73)(58-90)(59-66)(59-75)(60-61)(60-89)(62-63)(63-89)(64-74)(65-90)(66-78)(67-71)(67-80)(68-71)(68-86)(69-70)(69-76)(72-87)(73-83)(74-82)(74-85)(75-81)(75-84)(76-86)(77-94)(78-91)(79-95)(80-96)(81-82)(81-91)(82-94)(83-95)(84-85)(84-92)(85-93)(86-96)(87-92)(87-93)(88-97)(89-97)(90-97)(93-98)(94-98)(95-98)(96-98)(97-98)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549cisR | 18 | 0.03 | 10.1039/C9CC04871E | 2019 |
| A549 | 19 | 0.032 | 10.1039/C9CC04871E | 2019 |
| HLF | 50 | 0.12 | 10.1039/C9CC04871E | 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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