ISDA: 8BPJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TZ6

IUPAC Name: 9,11-bis(4-fluorophenyl)-3,7-dimethyl-2$l^{3},4,6,8$l^{3}-tetraoxa-9,11$l^{4}-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,7,10-triene

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=N/c1ccccc1)\[N-]c1ccccc1

InChI: InChI=1S/C13H11N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-11H/q-1

InChI Key: LCJLNKSMZHWDFH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 F2 N2 O4 Ru2

Molecular weight: 551.449

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	bis(mu-acetato-kappaO:kappaO')-[mu-(4-fluoro-N-{[(4-fluorophenyl)imino-kappaN]methyl}benzen-1-aminido-kappaN)]diruthenium(Ru-Ru)
OpenEye OEToolkits	3.1.0.0	9,11-bis(4-fluorophenyl)-3,7-dimethyl-2$l^{3},4,6,8$l^{3}-tetraoxa-9,11$l^{4}-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,7,10-triene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1)N1C=N(c2ccc(F)cc2)[Ru]23OC(C)=O[Ru]13O=C(C)O2
InChI	InChI	1.06	InChI=1S/C13H9F2N2.2C2H4O2.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;21-2(3)4;;/h1-9H;21H3,(H,3,4);;/q-1;;;+1;+2/p-2
InChIKey	InChI	1.06	BWUVHPJYQDQBCY-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	CC(=O)O[Ru]OC(=O)C.Fc1ccc(cc1)N=CN([Ru])c2ccc(F)cc2
SMILES	CACTVS	3.385	CC(=O)O[Ru]OC(=O)C.Fc1ccc(cc1)N=CN([Ru])c2ccc(F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=O[Ru]23N(C=[N]([Ru]2(O1)OC(=O3)C)c4ccc(cc4)F)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=O[Ru]23N(C=[N]([Ru]2(O1)OC(=O3)C)c4ccc(cc4)F)c5ccc(cc5)F

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