ISDA: 8PFT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YJT

IUPAC Name: 6,8-bis(4-fluorophenyl)-1,5-bis($l^{3}-oxidanyl)-2,4-dioxa-6$l^{4},8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]oct-6-en-3-one

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: C14 H13 F2 N2 O5 Ru2

Molecular weight: 529.400

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	diaqua(mu-carbonato-kappaO:kappaO')-[mu-(4-fluoro-N-{[(4-fluorophenyl)imino-kappaN]methyl}benzen-1-aminido-kappaN)]diruthenium(Ru-Ru)
OpenEye OEToolkits	3.1.0.0	6,8-bis(4-fluorophenyl)-1,5-bis($l^{3}-oxidanyl)-2,4-dioxa-6$l^{4},8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]oct-6-en-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[OH2][Ru]12OC(=O)O[Ru]2([OH2])N(=CN1c1ccc(F)cc1)c1ccc(F)cc1
InChI	InChI	1.06	InChI=1S/C13H9F2N2.CH2O3.2H2O.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2-1(3)4;;;;/h1-9H;(H2,2,3,4);2*1H2;;/q-1;;;;+1;+2/p-2
InChIKey	InChI	1.06	VAQMYLUBZKKWBN-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.O.Fc1ccc(cc1)N=CN([Ru]OC(=O)O[Ru])c2ccc(F)cc2
SMILES	CACTVS	3.385	O.O.Fc1ccc(cc1)N=CN([Ru]OC(=O)O[Ru])c2ccc(F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[N]2=CN([Ru]3([Ru]2(OC(=O)O3)[OH2])[OH2])c4ccc(cc4)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[N]2=CN([Ru]3([Ru]2(OC(=O)O3)[OH2])[OH2])c4ccc(cc4)F)F