Info
| ID | 5554 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 6} |
| Abbreviation | OnIr1 |
| SMILES | [c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2sc(-c3ccnc(-c4cc(-c5nc6ccccc6s5)ccn4)c3)nc2c1 |
| 3D Structure | ✓ Available (RDKit + xTB GFN2) |
TUCAN
C46H30IrN6S2/(1-45)(2-46)(3-41)(4-50)(5-55)(6-53)(7-38)(8-39)(9-48)(10-33)(11-56)(12-64)(13-58)(14-40)(15-49)(16-51)(17-65)(18-44)(19-43)(20-35)(21-63)(22-36)(23-66)(24-37)(25-34)(26-52)(27-42)(28-47)(29-57)(30-54)(31-38)(31-59)(32-56)(32-62)(33-42)(33-50)(34-43)(34-67)(35-61)(35-68)(36-43)(36-49)(37-60)(37-65)(38-45)(39-45)(39-46)(40-41)(40-64)(41-48)(42-52)(44-61)(44-63)(46-59)(47-54)(47-57)(48-71)(49-74)(50-73)(51-60)(51-70)(52-69)(53-58)(53-62)(54-66)(55-56)(55-58)(57-72)(59-71)(60-75)(61-76)(62-72)(63-77)(64-79)(65-80)(66-82)(67-74)(67-78)(68-70)(68-77)(69-73)(69-81)(70-80)(71-79)(72-82)(73-84)(74-83)(75-78)(75-83)(76-81)(76-84)(79-85)(80-85)(81-85)(82-85)(83-85)(84-85)
Measurements (25)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549cisR | 0.48 | — | 10.1039/C8SC01142G | 2018 |
| NCI-H460 | 0.62 | — | 10.1039/C8SC01142G | 2018 |
| H460/MX20 | 0.76 | — | 10.1039/C8SC01142G | 2018 |
| BEL-7404 | 0.84 | — | 10.1039/C8SC01142G | 2018 |
| HeLa | 0.95 | — | 10.1039/C8SC01142G | 2018 |
| KB-CV60 | 1.1 | — | 10.1039/C8SC01142G | 2018 |
| KB-3-1 | 1.1 | — | 10.1039/C8SC01142G | 2018 |
| KB-C2 | 1.2 | — | 10.1039/C8SC01142G | 2018 |
| BEL-7404R | 1.2 | — | 10.1039/C8SC01142G | 2018 |
| KCP4 | 1.3 | — | 10.1039/C8SC01142G | 2018 |
| KB/ATO | 1.4 | — | 10.1039/C8SC01142G | 2018 |
| A549 | 1.5 | — | 10.1039/C8SC01142G | 2018 |
| HepG2 | 1.6 | — | 10.1039/C8SC01142G | 2018 |
| MCF-7 | 1.6 | — | 10.1039/C8SC01142G | 2018 |
| MCF-7/DOX | 1.6 | — | 10.1039/C8SC01142G | 2018 |
| HCT-116 | 1.7 | — | 10.1039/C8SC01142G | 2018 |
| BEL-7402 | 1.8 | — | 10.1039/C8SC01142G | 2018 |
| SK-OV-3 | 1.8 | — | 10.1039/C8SC01142G | 2018 |
| SW620 | 1.9 | — | 10.1039/C8SC01142G | 2018 |
| SKOV/Pt | 2 | — | 10.1039/C8SC01142G | 2018 |
| HEK293 | 3.1 | — | 10.1039/C8SC01142G | 2018 |
| SW620/AD300 | 5.3 | — | 10.1039/C8SC01142G | 2018 |
| HL-7702 | 16 | — | 10.1039/C8SC01142G | 2018 |
| MCF-7 | 25 | 0.5 | 10.1021/acs.jmedchem.3c01875 | 2023 |
| MCF-7 | 33 | 2.2 | 10.1021/acs.jmedchem.3c01875 | 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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The generated SVG will appear here. The legacy ligand image above stays visible for side-by-side review.
🔬 3D Structure (xTB GFN2)