Info
| ID | 5777 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 4} |
| Abbreviation | Ir-IBP-2 |
| SMILES | CC(C)Cc1ccc(C(C)C(=O)OCc2ccnc(-c3cc(COC(=O)C(C)c4ccc(CC(C)C)cc4)ccn3)c2)cc1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1 |
TUCAN
C56H56IrN4O4S2/(1-105)(2-57)(3-73)(4-71)(5-57)(6-74)(7-105)(8-65)(9-66)(10-99)(11-59)(12-109)(13-80)(14-78)(15-68)(16-110)(17-75)(18-85)(19-57)(20-72)(21-97)(22-58)(23-58)(24-93)(25-85)(26-59)(27-67)(28-59)(29-77)(30-58)(31-60)(32-86)(33-60)(34-60)(35-84)(36-86)(37-61)(38-61)(39-79)(40-76)(41-100)(42-70)(43-61)(44-106)(45-62)(46-95)(47-94)(48-98)(49-81)(50-83)(51-69)(52-62)(53-106)(54-96)(55-82)(56-62)(57-93)(58-95)(59-94)(60-94)(61-96)(62-96)(63-65)(63-111)(64-67)(64-112)(65-109)(66-68)(66-101)(67-110)(68-70)(69-80)(69-83)(70-99)(71-72)(71-90)(72-87)(73-88)(73-102)(74-77)(74-90)(75-88)(75-97)(76-89)(76-98)(77-87)(78-81)(78-91)(79-89)(79-104)(80-103)(81-92)(82-84)(82-92)(83-100)(84-91)(85-90)(85-94)(86-91)(86-96)(87-93)(88-105)(89-106)(92-95)(93-107)(95-108)(97-114)(98-115)(99-113)(100-116)(101-111)(101-113)(102-104)(102-114)(103-112)(103-116)(104-115)(105-119)(106-120)(107-117)(107-119)(108-118)(108-120)(109-121)(110-122)(111-121)(112-122)(113-123)(114-123)(115-123)(116-123)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HeLa | 1.6 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
| HepG2 | 1.6 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
| A549 | 2.3 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
| LO2 | 3.6 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
| BEAS-2B | 4.7 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
| A549cisR | 6 | — | 10.1016/j.jinorgbio.2024.11259... | 2024 |
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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