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Complex #4870 — Ir(3) [Ir1]

2D Structure

Structure
⬇ MOL V3000

Info

ID4870
MetalIr
Oxidation state3
Charge1
Donor atoms{"O": 1, "N": 6}
AbbreviationIr1
SMILESO=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12

TUCAN

C49H31IrN7O2/(1-37)(2-35)(3-45)(4-38)(5-47)(6-49)(7-54)(8-36)(9-34)(10-40)(11-53)(12-43)(13-52)(14-59)(15-51)(16-71)(17-42)(18-39)(19-46)(20-70)(21-56)(22-50)(23-58)(24-69)(25-41)(26-48)(27-72)(28-55)(29-44)(30-57)(31-82)(32-47)(32-62)(33-49)(33-64)(34-54)(34-63)(35-36)(35-62)(36-40)(37-45)(37-60)(38-63)(38-70)(39-48)(39-61)(40-47)(41-42)(41-66)(42-69)(43-53)(43-55)(44-56)(44-65)(45-54)(46-65)(46-72)(48-56)(49-53)(50-57)(50-68)(51-58)(51-67)(52-57)(52-59)(55-64)(58-71)(59-77)(60-63)(60-73)(61-65)(61-74)(62-73)(64-74)(66-76)(66-78)(67-75)(67-79)(68-77)(68-80)(69-81)(70-84)(71-87)(72-86)(73-84)(74-86)(75-78)(75-85)(76-79)(76-81)(77-83)(78-82)(79-87)(80-82)(80-85)(83-88)(83-89)(84-90)(85-90)(86-90)(87-90)

Measurements (7)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
B165.9— 10.1016/j.jinorgbio.2022.11182... 2022
SGC-790111— 10.1016/j.jinorgbio.2022.11182... 2022
BEL-740221— 10.1016/j.jinorgbio.2022.11182... 2022
HepG291— 10.1016/j.jinorgbio.2022.11182... 2022
A549—— 10.1016/j.jinorgbio.2022.11182... 2022
HeLa—— 10.1016/j.jinorgbio.2022.11182... 2022
NIH-3T3—— 10.1016/j.jinorgbio.2022.11182... 2022

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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