Info
| ID | 5921 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 6} |
| Abbreviation | Ir1 |
| SMILES | O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C51H43IrN9O2S/(1-56)(2-77)(3-54)(4-48)(5-46)(6-63)(7-60)(8-51)(9-66)(10-65)(11-49)(12-50)(13-78)(14-47)(15-79)(16-62)(17-58)(18-61)(19-68)(20-68)(21-70)(22-70)(23-71)(24-69)(25-93)(26-89)(27-59)(28-67)(29-52)(30-55)(31-71)(32-69)(33-94)(34-93)(35-88)(36-57)(37-64)(38-80)(39-53)(40-96)(41-99)(42-97)(43-98)(44-48)(44-72)(45-52)(45-76)(46-47)(46-72)(47-49)(48-49)(50-55)(50-76)(51-56)(51-81)(52-53)(53-55)(54-56)(54-77)(57-58)(57-59)(58-86)(59-78)(60-61)(60-79)(61-73)(62-63)(62-87)(63-75)(64-66)(64-87)(65-67)(65-74)(66-75)(67-80)(68-70)(68-71)(69-71)(69-94)(70-91)(72-81)(73-82)(73-84)(74-83)(74-85)(75-90)(76-86)(77-100)(78-103)(79-101)(80-95)(81-100)(82-85)(82-102)(83-84)(83-95)(84-101)(85-96)(86-103)(87-99)(88-89)(88-94)(88-97)(89-93)(89-98)(90-96)(90-102)(91-99)(91-105)(92-97)(92-98)(92-104)(93-106)(94-106)(100-107)(101-107)(102-107)(103-107)(106-107)
Measurements (4)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549 | — | 1.2 | 10.1016/j.dyepig.2023.111641 | 2023 |
| MDA-MB-231 | — | 1.1 | 10.1016/j.dyepig.2023.111641 | 2023 |
| MCF-7 | — | 1.6 | 10.1016/j.dyepig.2023.111641 | 2023 |
| BHK | — | 7.5 | 10.1016/j.dyepig.2023.111641 | 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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