home← all complexes Ir builderC^N familiesD-MPNN

Complex #6342 — Re(1) [3]

2D Structure

Structure
⬇ MOL V3000

Info

ID6342
MetalRe
Oxidation state1
Charge1
Donor atoms{"N": 3, "O": 3}
Abbreviation3
SMILESO=C(O)CCCCN(Cc1cc2ccccc2cn1)Cc1ccc2ccccc2n1.[C-]#[O+].[C-]#[O+].[C-]#[O+]

TUCAN

C28H25N3O5Re/(1-26)(2-45)(3-38)(4-45)(5-33)(6-27)(7-32)(8-44)(9-38)(10-46)(11-46)(12-31)(13-28)(14-30)(15-44)(16-37)(17-39)(18-35)(19-39)(20-37)(21-43)(22-29)(23-36)(24-34)(25-61)(26-27)(26-29)(27-28)(28-47)(29-42)(30-32)(30-40)(31-33)(31-41)(32-33)(34-36)(34-48)(35-41)(35-49)(36-42)(37-38)(37-39)(38-45)(39-53)(40-41)(40-43)(42-47)(43-56)(44-48)(44-54)(45-54)(46-49)(46-54)(47-55)(48-55)(49-56)(50-57)(51-59)(52-60)(53-58)(53-61)(55-62)(56-62)(61-62)

Measurements (4)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A2780cisR5.9e+02— 10.1002/cmdc.200800125 2008
CHO7.5e+02— 10.1002/cmdc.200800125 2008
A2780cisR1.7e+03— 10.1002/cmdc.200800125 2008
CHO2.6e+03— 10.1002/cmdc.200800125 2008

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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