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Complex #5825 — Ir(3) [3e]

2D Structure

Structure
⬇ MOL V3000

Info

ID5825
MetalIr
Oxidation state3
Charge2
Donor atoms{"N": 6}
Abbreviation3e
SMILESC=C/[C-]=C(\C)c1nc2ccccc2[nH]1.C=C/[C-]=C(\C)c1nc2ccccc2[nH]1.CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)NC[C@H]3CC[C@H](C(=O)NCCCNC(=O)C[n+]4ccc(/C(C#N)=C5/C=C(C)c6ccc(N(CC)CC)cc6O5)cc4)CC3)ccc21

TUCAN

C79H84IrN13O4/(1-110)(2-87)(3-121)(4-140)(5-126)(6-89)(7-100)(8-85)(9-85)(10-88)(11-112)(12-104)(13-138)(14-140)(15-126)(16-89)(17-101)(18-96)(19-92)(20-124)(21-143)(22-98)(23-87)(24-106)(25-108)(26-107)(27-121)(28-139)(29-113)(30-95)(31-120)(32-141)(33-122)(34-125)(35-124)(36-145)(37-141)(38-120)(39-142)(40-123)(41-146)(42-122)(43-89)(44-142)(45-103)(46-143)(47-90)(48-123)(49-109)(50-118)(51-145)(52-90)(53-97)(54-146)(55-111)(56-144)(57-90)(58-135)(59-92)(60-87)(61-105)(62-136)(63-125)(64-92)(65-144)(66-102)(67-114)(68-88)(69-86)(70-88)(71-116)(72-115)(73-119)(74-91)(75-91)(76-91)(77-99)(78-117)(79-86)(80-167)(81-169)(82-166)(83-165)(84-168)(85-96)(86-99)(87-129)(88-127)(89-141)(90-142)(91-130)(92-125)(93-96)(93-127)(94-99)(94-130)(95-97)(95-149)(97-131)(98-149)(98-160)(100-101)(100-147)(101-115)(102-114)(102-148)(103-105)(103-133)(104-129)(104-159)(105-150)(106-132)(106-138)(107-132)(107-139)(108-109)(108-134)(109-151)(110-111)(110-112)(111-118)(112-134)(113-133)(113-152)(114-117)(115-116)(116-154)(117-119)(118-153)(119-155)(120-121)(120-136)(121-135)(122-123)(122-135)(123-136)(124-125)(124-146)(126-143)(126-144)(127-156)(128-132)(128-137)(128-159)(129-131)(130-157)(131-160)(133-162)(134-153)(135-163)(136-145)(137-164)(138-170)(139-170)(140-161)(140-170)(141-171)(142-171)(143-166)(144-167)(145-169)(146-172)(147-154)(147-165)(148-155)(148-168)(149-171)(150-152)(150-172)(151-158)(151-176)(152-175)(153-176)(154-173)(155-174)(156-165)(156-173)(157-168)(157-174)(158-172)(158-175)(159-180)(160-180)(161-167)(161-178)(162-169)(162-179)(163-166)(163-177)(173-181)(174-181)(175-181)(176-181)(180-181)

Measurements (5)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A375—19 10.1021/acs.jmedchem.3c00189 2023
SK-MEL-28—7.6 10.1021/acs.jmedchem.3c00189 2023
HeLa—9.3 10.1021/acs.jmedchem.3c00189 2023
A2780—1.9 10.1021/acs.jmedchem.3c00189 2023
A2780cisR—0.93 10.1021/acs.jmedchem.3c00189 2023

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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