home← all complexes Ir builderC^N familiesD-MPNN

Complex #4852 — Ir(3) [Ir-NH2]

2D Structure

Structure
⬇ MOL V3000 ⬇ SDF (3D) ⬇ PDB ⬇ XYZ (xTB)

Info

ID4852
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 5}
AbbreviationIr-NH2
SMILESCc1ccnc(-c2cc(CN)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3D Structure✓ Available (RDKit + xTB GFN2)

TUCAN

C34H29IrN5/(1-41)(2-38)(3-34)(4-37)(5-46)(6-35)(7-55)(8-30)(9-49)(10-56)(11-50)(12-44)(13-30)(14-58)(15-45)(16-33)(17-57)(18-48)(19-47)(20-39)(21-59)(22-36)(23-42)(24-40)(25-43)(26-30)(27-59)(28-64)(29-64)(30-51)(31-33)(31-52)(32-36)(32-53)(33-34)(34-37)(35-38)(35-41)(36-45)(37-46)(38-55)(39-51)(39-58)(40-45)(40-48)(41-61)(42-47)(42-57)(43-47)(43-62)(44-51)(44-63)(46-52)(48-53)(49-54)(49-60)(50-54)(50-56)(52-61)(53-62)(54-59)(55-65)(56-68)(57-67)(58-66)(59-64)(60-63)(60-68)(61-65)(62-67)(63-66)(65-69)(66-69)(67-69)(68-69)

Measurements (25)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
LO27.4— 10.1016/j.jinorgbio.2022.11191... 2022
A27808.1— 10.1039/C9RA10357K 2020
HLF8.5— 10.1016/j.jinorgbio.2022.11191... 2022
LO29— 10.1039/C9RA10357K 2020
A5499.7— 10.1016/j.jinorgbio.2022.11191... 2022
A54911— 10.1039/C9RA10357K 2020
A54911— 10.1021/acs.jmedchem.4c00404 2024
A278012— 10.1016/j.jinorgbio.2022.11191... 2022
MCF-712— 10.1039/C9RA10357K 2020
A54912— 10.1016/j.ica.2025.122601 2025
A549141.6 10.1016/j.cclet.2024.110099 2024
A549cisR14— 10.1021/acs.jmedchem.4c00404 2024
MCF-716— 10.1016/j.jinorgbio.2022.11191... 2022
MCF-71612 10.1016/j.cclet.2024.110099 2024
MCF-10A18— 10.1016/j.cclet.2024.110099 2024
A549cisR19— 10.1039/C9RA10357K 2020
A549cisR21— 10.1016/j.jinorgbio.2022.11191... 2022
HeLa21— 10.1039/C9RA10357K 2020
A549cisR21— 10.1016/j.ica.2025.122601 2025
HeLa22— 10.1016/j.ica.2025.122601 2025
MDA-MB-2312318 10.1016/j.cclet.2024.110099 2024
HLF45— 10.1016/j.cclet.2024.110099 2024
HLF45— 10.1016/j.ica.2025.122601 2025
HLF48— 10.1021/acs.jmedchem.4c00404 2024
LLC54— 10.1021/acs.jmedchem.4c00404 2024

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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🔬 3D Structure (xTB GFN2)