home← all complexes Ir builderC^N familiesD-MPNN

Complex #5824 — Ir(3) [3d]

2D Structure

Structure
⬇ MOL V3000

Info

ID5824
MetalIr
Oxidation state3
Charge2
Donor atoms{"N": 6}
Abbreviation3d
SMILESC=C/[C-]=C(\C)c1nc2ccccc2[nH]1.C=C/[C-]=C(\C)c1nc2ccccc2[nH]1.CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)NCCCCCC(=O)NCCCNC(=O)C[n+]3ccc(/C(C#N)=C4/C=C(C)c5ccc(N(CC)CC)cc5O4)cc3)ccc21

TUCAN

C77H82IrN13O4/(1-116)(2-137)(3-85)(4-136)(5-138)(6-98)(7-83)(8-83)(9-86)(10-107)(11-137)(12-85)(13-118)(14-119)(15-102)(16-99)(17-94)(18-90)(19-121)(20-123)(21-138)(22-134)(23-108)(24-118)(25-85)(26-105)(27-136)(28-110)(29-87)(30-135)(31-88)(32-120)(33-122)(34-90)(35-122)(36-141)(37-87)(38-95)(39-139)(40-120)(41-121)(42-124)(43-88)(44-87)(45-101)(46-119)(47-88)(48-140)(49-109)(50-106)(51-103)(52-93)(53-141)(54-111)(55-142)(56-139)(57-123)(58-124)(59-90)(60-96)(61-104)(62-140)(63-142)(64-100)(65-112)(66-86)(67-84)(68-86)(69-114)(70-113)(71-117)(72-89)(73-89)(74-89)(75-97)(76-115)(77-84)(78-163)(79-162)(80-165)(81-161)(82-164)(83-94)(84-97)(85-138)(86-127)(87-130)(88-139)(89-129)(90-122)(91-94)(91-127)(92-97)(92-129)(93-130)(93-155)(95-125)(95-134)(96-125)(96-135)(98-99)(98-143)(99-113)(100-112)(100-144)(101-104)(101-132)(102-103)(102-146)(103-126)(104-145)(105-146)(105-156)(106-111)(106-148)(107-116)(107-131)(108-109)(108-131)(109-147)(110-132)(110-149)(111-116)(112-115)(113-114)(114-150)(115-117)(117-151)(118-136)(118-142)(119-123)(119-157)(120-124)(120-140)(121-122)(121-141)(123-124)(125-128)(126-130)(126-156)(127-152)(128-133)(128-155)(129-154)(131-148)(132-159)(133-160)(134-166)(135-166)(136-162)(137-158)(137-166)(138-167)(139-167)(140-165)(141-168)(142-163)(143-150)(143-161)(144-151)(144-164)(145-149)(145-168)(146-167)(147-153)(147-172)(148-172)(149-171)(150-169)(151-170)(152-161)(152-169)(153-168)(153-171)(154-164)(154-170)(155-176)(156-176)(157-163)(157-174)(158-162)(158-173)(159-165)(159-175)(169-177)(170-177)(171-177)(172-177)(176-177)

Measurements (5)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A375—46 10.1021/acs.jmedchem.3c00189 2023
SK-MEL-28—2.5 10.1021/acs.jmedchem.3c00189 2023
HeLa—2 10.1021/acs.jmedchem.3c00189 2023
A2780—1.8 10.1021/acs.jmedchem.3c00189 2023
A2780cisR—1.1 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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