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Complex #5311 — Ir(3) [10]

2D Structure

Structure
⬇ MOL V3000

Info

ID5311
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 4}
Abbreviation10
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1

TUCAN

C52H64IrN4/(1-90)(2-65)(3-65)(4-76)(5-72)(6-77)(7-65)(8-75)(9-73)(10-80)(11-81)(12-110)(13-74)(14-71)(15-68)(16-90)(17-68)(18-85)(19-66)(20-66)(21-91)(22-92)(23-88)(24-89)(25-95)(26-87)(27-96)(28-98)(29-79)(30-109)(31-98)(32-102)(33-87)(34-101)(35-89)(36-95)(37-99)(38-96)(39-97)(40-78)(41-97)(42-102)(43-99)(44-101)(45-88)(46-93)(47-91)(48-92)(49-66)(50-93)(51-100)(52-83)(53-67)(54-86)(55-82)(56-112)(57-94)(58-100)(59-111)(60-67)(61-68)(62-67)(63-84)(64-94)(65-104)(66-92)(67-100)(68-105)(69-71)(69-103)(70-86)(70-107)(71-104)(72-73)(72-110)(73-76)(74-80)(74-84)(75-77)(75-104)(76-113)(77-103)(78-106)(78-109)(79-106)(79-114)(80-115)(81-85)(81-105)(82-108)(82-111)(83-108)(83-116)(84-112)(85-107)(86-105)(87-88)(87-95)(88-89)(89-90)(90-92)(91-93)(91-100)(93-94)(94-101)(95-98)(96-98)(96-106)(97-102)(97-108)(99-101)(99-102)(103-113)(107-115)(109-118)(110-117)(111-120)(112-119)(113-117)(114-116)(114-118)(115-119)(116-120)(117-121)(118-121)(119-121)(120-121)

Measurements (15)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
NCI-H12996.3— 10.1039/C7SC00311K 2017
HT-296.8— 10.1016/j.ica.2017.11.003 2018
MCF-78.8— 10.1016/j.ica.2017.11.003 2018
MDA-MB-23115— 10.1039/C7SC00311K 2017
A49818— 10.1039/C7SC00311K 2017
MCF-721— 10.1039/C7SC00311K 2017
HEK29324— 10.1039/C7SC00311K 2017
A43125— 10.1039/C7SC00311K 2017
MCF-10A26— 10.1039/C7SC00311K 2017
A35728— 10.1039/C7SC00311K 2017
A278030— 10.1039/C7SC00311K 2017
T47D30— 10.1039/C7SC00311K 2017
A54931— 10.1039/C7SC00311K 2017
DU-14535— 10.1039/C7SC00311K 2017
K-56238— 10.1039/C7SC00311K 2017

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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