Info
| ID | 4961 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 7} |
| Abbreviation | Ir2 |
| SMILES | CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.FC(F)(F)c1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C(F)(F)F)c1 |
TUCAN
C63H47F6IrN7O4S2/(1-48)(2-56)(3-55)(4-89)(5-61)(6-65)(7-70)(8-69)(9-48)(10-49)(11-91)(12-58)(13-49)(14-48)(15-66)(16-89)(17-50)(18-62)(19-73)(20-72)(21-50)(22-77)(23-60)(24-67)(25-49)(26-91)(27-59)(28-51)(29-64)(30-88)(31-68)(32-74)(33-54)(34-71)(35-90)(36-50)(37-90)(38-63)(39-75)(40-57)(41-87)(42-51)(43-92)(44-76)(45-51)(46-78)(47-92)(48-89)(49-91)(50-90)(51-92)(52-83)(52-84)(53-79)(53-82)(54-61)(54-79)(55-81)(55-85)(56-63)(56-66)(57-75)(57-98)(58-59)(58-84)(59-99)(60-67)(60-108)(61-96)(62-81)(62-86)(63-107)(64-80)(64-94)(65-85)(65-86)(66-71)(67-76)(68-75)(68-88)(69-72)(69-87)(70-72)(70-93)(71-100)(73-80)(73-97)(74-96)(74-101)(76-78)(77-99)(77-102)(78-95)(79-101)(80-81)(82-103)(82-110)(83-104)(83-109)(84-102)(85-105)(86-106)(87-114)(88-111)(89-112)(90-112)(91-113)(92-113)(93-97)(93-114)(94-98)(94-116)(95-108)(95-117)(96-112)(97-116)(98-111)(99-113)(100-107)(100-115)(101-120)(102-121)(103-118)(103-120)(104-119)(104-121)(105-122)(105-123)(105-124)(106-125)(106-126)(106-127)(107-129)(108-128)(109-117)(109-128)(110-115)(110-129)(114-130)(115-130)(116-130)(117-130)(121-130)(128-130)(129-130)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A431 | 3.8 | 0.01 | 10.1002/chem.202103346 | 2021 |
| A431 | 3.8 | 0.01 | 10.1002/chem.202103346 | 2021 |
| NP69 | 12 | 0.5 | 10.1002/chem.202103346 | 2021 |
| HeLa | 24 | 0.03 | 10.1002/chem.202103346 | 2021 |
| HeLa | 24 | 0.1 | 10.1002/chem.202103346 | 2021 |
| B16 | 38 | 1.1 | 10.1002/chem.202103346 | 2021 |
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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