home← all complexes Ir builderC^N familiesD-MPNN

Complex #3826 — Ru(2) [4]

2D Structure

Structure
⬇ MOL V3000

Info

ID3826
MetalRu
Oxidation state2
Charge2
Donor atoms{"N": 6}
Abbreviation4
SMILESc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1

TUCAN

C57H36N12Ru/(1-39)(2-38)(3-37)(4-52)(5-43)(6-40)(7-41)(8-74)(9-42)(10-73)(11-45)(12-46)(13-44)(14-59)(15-50)(16-47)(17-75)(18-49)(19-48)(20-54)(21-76)(22-51)(23-53)(24-55)(25-57)(26-78)(27-60)(28-77)(29-56)(30-58)(31-61)(32-63)(33-62)(34-97)(35-98)(36-99)(37-42)(37-76)(38-39)(38-64)(39-45)(40-43)(40-45)(41-52)(41-73)(42-65)(43-64)(44-49)(44-66)(46-50)(46-69)(47-50)(47-51)(48-51)(48-69)(49-74)(52-68)(53-57)(53-60)(54-59)(54-70)(55-61)(55-71)(56-63)(56-67)(57-72)(58-60)(58-62)(59-75)(61-78)(62-72)(63-77)(64-91)(65-80)(65-84)(66-85)(66-86)(67-87)(67-90)(68-79)(68-81)(69-92)(70-82)(70-88)(71-83)(71-89)(72-93)(73-94)(74-100)(75-95)(76-101)(77-105)(78-96)(79-84)(79-97)(80-81)(80-101)(81-94)(82-86)(82-98)(83-87)(83-99)(84-102)(85-88)(85-100)(86-103)(87-104)(88-95)(89-90)(89-96)(90-105)(91-97)(91-102)(92-98)(92-103)(93-99)(93-104)(100-106)(101-106)(102-106)(103-106)(104-106)(105-106)

Measurements (16)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A3750.9— 10.1039/c4mt00044g 2012
MDA-MB-23115— 10.1016/j.jinorgbio.2013.12.00... 2014
MDA-MB-23122— 10.1016/j.jinorgbio.2013.10.00... 2013
HeLa23— 10.1016/j.jinorgbio.2013.12.00... 2014
HeLa28— 10.1016/j.jinorgbio.2013.10.00... 2013
HepG233— 10.1016/j.jinorgbio.2013.12.00... 2014
PC-1253— 10.1039/c4mt00044g 2012
A54958— 10.1016/j.jinorgbio.2013.10.00... 2013
HepG265— 10.1016/j.jinorgbio.2013.10.00... 2013
MCF-766— 10.1039/c4mt00044g 2012
A54975— 10.1016/j.jinorgbio.2013.12.00... 2014
CNE1.1e+02— 10.1016/j.jinorgbio.2013.10.00... 2013
CNE1.2e+02— 10.1016/j.jinorgbio.2013.12.00... 2014
HK-22.1e+02— 10.1039/c4mt00044g 2012
HepG22.3e+02— 10.1039/c4mt00044g 2012
A549—— 10.1039/c4mt00044g 2012

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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