Info
| ID | 4962 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 8} |
| Abbreviation | Ir3 |
| SMILES | CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 |
TUCAN
C63H54IrN8O4S2/(1-81)(2-55)(3-55)(4-93)(5-63)(6-62)(7-93)(8-67)(9-93)(10-82)(11-66)(12-83)(13-97)(14-97)(15-86)(16-69)(17-79)(18-55)(19-56)(20-94)(21-95)(22-68)(23-94)(24-64)(25-94)(26-80)(27-96)(28-65)(29-56)(30-98)(31-76)(32-56)(33-75)(34-57)(35-57)(36-74)(37-77)(38-98)(39-72)(40-71)(41-99)(42-99)(43-73)(44-61)(45-100)(46-85)(47-70)(48-78)(49-84)(50-57)(51-58)(52-100)(53-58)(54-58)(55-97)(56-98)(57-99)(58-100)(59-88)(59-90)(60-89)(60-91)(61-62)(61-74)(62-101)(63-80)(63-103)(64-67)(64-92)(65-74)(65-114)(66-87)(66-107)(67-108)(68-69)(68-90)(69-104)(70-78)(70-115)(71-72)(71-95)(72-81)(73-75)(73-108)(75-92)(76-77)(76-91)(77-105)(78-84)(79-87)(79-106)(80-82)(81-109)(82-96)(83-104)(83-110)(84-86)(85-105)(85-111)(86-102)(87-92)(88-112)(88-116)(89-113)(89-117)(90-110)(91-111)(93-119)(94-119)(95-122)(96-118)(97-120)(98-120)(99-121)(100-121)(101-114)(101-123)(102-115)(102-124)(103-107)(103-118)(104-120)(105-121)(106-109)(106-125)(107-125)(108-119)(109-122)(110-128)(111-129)(112-126)(112-128)(113-127)(113-129)(114-130)(115-131)(116-123)(116-130)(117-124)(117-131)(122-132)(123-132)(124-132)(125-132)(128-132)(129-132)(130-132)(131-132)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A431 | 0.1 | 0.003 | 10.1002/chem.202103346 | 2021 |
| A431 | 0.1 | 0.01 | 10.1002/chem.202103346 | 2021 |
| NP69 | 1.1 | 0.4 | 10.1002/chem.202103346 | 2021 |
| HeLa | 2.3 | 0.1 | 10.1002/chem.202103346 | 2021 |
| HeLa | 2.3 | 0.3 | 10.1002/chem.202103346 | 2021 |
| B16 | 9.8 | 0.4 | 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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