Info
| ID | 5539 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | Ir2 |
| SMILES | Cc1ccnc(-c2cc(CNC(=O)CCCCC3CCSS3)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C42H41IrN5OS2/(1-64)(2-46)(3-48)(4-47)(5-58)(6-56)(7-45)(8-59)(9-50)(10-57)(11-72)(12-49)(13-60)(14-76)(15-67)(16-67)(17-63)(18-42)(19-42)(20-42)(21-63)(22-75)(23-52)(24-66)(25-66)(26-83)(27-65)(28-82)(29-74)(30-73)(31-61)(32-76)(33-64)(34-65)(35-82)(36-54)(37-51)(38-53)(39-55)(40-62)(41-84)(42-69)(43-58)(43-68)(44-59)(44-71)(45-50)(45-58)(46-47)(46-77)(47-49)(48-50)(48-68)(49-72)(51-56)(51-73)(52-69)(52-75)(53-69)(53-80)(54-70)(54-74)(55-59)(55-61)(56-60)(57-61)(57-71)(60-78)(62-70)(62-79)(63-64)(63-66)(64-83)(65-82)(65-83)(66-67)(67-81)(68-77)(70-76)(71-78)(72-85)(73-86)(74-87)(75-88)(76-84)(77-85)(78-86)(79-80)(79-87)(80-88)(81-84)(81-89)(82-91)(83-90)(85-92)(86-92)(87-92)(88-92)(90-91)(91-92)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A2780 | 3.4 | — | 10.1039/C9RA10357K | 2020 |
| LO2 | 3.8 | — | 10.1039/C9RA10357K | 2020 |
| MCF-7 | 4.9 | — | 10.1039/C9RA10357K | 2020 |
| HeLa | 6 | — | 10.1039/C9RA10357K | 2020 |
| A549cisR | 6.4 | — | 10.1039/C9RA10357K | 2020 |
| A549 | 6.7 | — | 10.1039/C9RA10357K | 2020 |
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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