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Complex #4871 — Ir(3) [Ir2]

2D Structure

Structure
⬇ MOL V3000

Info

ID4871
MetalIr
Oxidation state3
Charge1
Donor atoms{"O": 1, "N": 6}
AbbreviationIr2
SMILESO=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12

TUCAN

C45H27IrN7O2/(1-61)(2-48)(3-33)(4-36)(5-63)(6-30)(7-64)(8-34)(9-45)(10-32)(11-38)(12-51)(13-47)(14-62)(15-49)(16-31)(17-43)(18-50)(19-37)(20-46)(21-40)(22-39)(23-41)(24-42)(25-44)(26-35)(27-74)(28-32)(28-53)(29-41)(29-56)(30-33)(30-52)(31-34)(31-55)(32-48)(33-61)(34-52)(35-43)(35-54)(36-39)(36-63)(37-38)(37-51)(38-68)(39-60)(40-47)(40-62)(41-49)(42-48)(42-55)(43-57)(44-49)(44-57)(45-50)(45-64)(46-51)(46-58)(47-59)(50-54)(52-65)(53-55)(53-65)(54-66)(56-57)(56-66)(58-68)(58-72)(59-67)(59-69)(60-70)(60-71)(61-76)(62-77)(63-73)(64-78)(65-76)(66-78)(67-71)(67-77)(68-75)(69-70)(69-79)(70-74)(71-73)(72-74)(72-79)(75-80)(75-81)(76-82)(77-82)(78-82)(79-82)

Measurements (11)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
U2OS4.7— 10.1007/s11243-023-00546-7 2023
B168.6— 10.1016/j.jinorgbio.2022.11182... 2022
SGC-79019.7— 10.1016/j.jinorgbio.2022.11182... 2022
HOS10— 10.1007/s11243-023-00546-7 2023
NIH-3T312— 10.1016/j.jinorgbio.2022.11182... 2022
BEL-740216— 10.1016/j.jinorgbio.2022.11182... 2022
MG-6317— 10.1007/s11243-023-00546-7 2023
LO217— 10.1007/s11243-023-00546-7 2023
HepG222— 10.1016/j.jinorgbio.2022.11182... 2022
HeLa23— 10.1016/j.jinorgbio.2022.11182... 2022
A54929— 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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