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Complex #4926 — Ir(3) [Ir1]

2D Structure

Structure
⬇ MOL V3000

Info

ID4926
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 6}
AbbreviationIr1
SMILESClc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1

TUCAN

C41H27ClIrN6/(1-57)(2-33)(3-31)(4-32)(5-59)(6-34)(7-45)(8-47)(9-39)(10-42)(11-37)(12-44)(13-58)(14-36)(15-49)(16-40)(17-48)(18-30)(19-51)(20-38)(21-60)(22-50)(23-43)(24-46)(25-41)(26-35)(27-70)(28-33)(28-52)(29-41)(29-53)(30-34)(30-61)(31-39)(31-52)(32-34)(32-57)(33-45)(35-42)(35-53)(36-50)(36-60)(37-49)(37-55)(38-44)(38-58)(39-45)(40-46)(40-47)(41-48)(42-48)(43-51)(43-55)(44-56)(46-62)(47-59)(49-68)(50-54)(51-68)(52-61)(53-62)(54-64)(54-65)(55-67)(56-63)(56-66)(57-71)(58-73)(59-72)(60-69)(61-71)(62-72)(63-64)(63-73)(64-69)(65-66)(65-70)(66-74)(67-70)(67-74)(68-75)(71-76)(72-76)(73-76)(74-76)

Measurements (9)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
HCT-1165.7— 10.1016/j.jinorgbio.2020.11101... 2020
HeLa10— 10.1016/j.jinorgbio.2020.11101... 2020
B1612— 10.1016/j.jinorgbio.2020.11101... 2020
A54915— 10.1016/j.jinorgbio.2020.11101... 2020
SGC-790115— 10.1016/j.jinorgbio.2020.11101... 2020
HepG221— 10.1016/j.jinorgbio.2020.11101... 2020
BEL-7402—— 10.1016/j.jinorgbio.2020.11101... 2020
EC109—— 10.1016/j.jinorgbio.2020.11101... 2020
NIH-3T3—— 10.1016/j.jinorgbio.2020.11101... 2020

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.

experimental validation surface
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