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Complex #4984 — Ir(3) [Ir-1N]

2D Structure

Structure
⬇ MOL V3000

Info

ID4984
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 7}
AbbreviationIr-1N
SMILESCCCCNC(=N)Nc1nc2ccccc2[nH]1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1

TUCAN

C34H33IrN7/(1-48)(2-40)(3-49)(4-37)(5-59)(6-60)(7-43)(8-42)(9-55)(10-56)(11-61)(12-55)(13-54)(14-46)(15-53)(16-56)(17-34)(18-47)(19-50)(20-38)(21-52)(22-45)(23-34)(24-41)(25-39)(26-44)(27-51)(28-34)(29-61)(30-69)(31-70)(32-71)(33-68)(34-56)(35-37)(35-57)(36-41)(36-58)(37-48)(38-39)(38-59)(39-40)(40-62)(41-50)(42-48)(42-49)(43-51)(43-64)(44-50)(44-52)(45-51)(45-60)(46-53)(46-65)(47-53)(47-54)(49-57)(52-58)(54-63)(55-56)(55-61)(57-62)(58-64)(59-72)(60-74)(61-68)(62-72)(63-65)(63-73)(64-74)(65-69)(66-69)(66-70)(66-73)(67-68)(67-70)(67-71)(71-75)(72-75)(73-75)(74-75)

Measurements (4)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
EFO-211— 10.1002/cmdc.201900591 2019
EFO-271.4— 10.1002/cmdc.201900591 2019
EFO-21CDDP20001.6— 10.1002/cmdc.201900591 2019
EFO-27CDDP20001.6— 10.1002/cmdc.201900591 2019

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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