home← all complexes Ir builderC^N familiesD-MPNN

Complex #5458 — Ir(3) [3]

2D Structure

Structure
⬇ MOL V3000

Info

ID5458
MetalIr
Oxidation state3
Charge0
Donor atoms{"O": 1, "N": 5}
Abbreviation3
SMILESCOc1ccc(C(=O)[O-])nc1.Cn1[c-][n+](-c2[c-]cc(C#N)cc2)cc1.Cn1[c-][n+](-c2[c-]cc(C#N)cc2)cc1

TUCAN

C29H22IrN7O3/(1-39)(2-35)(3-41)(4-27)(5-25)(6-29)(7-35)(8-26)(9-35)(10-42)(11-49)(12-49)(13-49)(14-32)(15-28)(16-36)(17-36)(18-36)(19-31)(20-40)(21-43)(22-30)(23-26)(23-44)(24-28)(24-46)(25-27)(25-33)(26-33)(27-44)(28-34)(29-31)(29-34)(30-32)(30-50)(31-46)(32-45)(33-37)(34-38)(35-56)(36-57)(37-52)(38-53)(39-41)(39-56)(40-42)(40-57)(41-54)(42-55)(43-50)(43-58)(44-54)(45-51)(45-58)(46-55)(47-54)(47-56)(48-55)(48-57)(49-61)(50-61)(51-59)(51-60)(58-62)(61-62)

Measurements (2)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
HeLa—— 10.1039/C3CC40845K 2013
A549—— 10.1039/C3CC40845K 2013

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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