ISDA: 9FYW

A1IHW
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IHW

IUPAC Name: 4-[11-(4-cyanophenyl)-1,5-bis($l^{3}-oxidanyl)-3,7-dimethyl-2$l^{3},4,6,8$l^{3}-tetraoxa-9$l^{4},11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,7,9-trien-9-yl]benzenecarbonitrile

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: C19 H19 N4 O6 Ru2

Molecular weight: 601.517

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	4-[11-(4-cyanophenyl)-1,5-bis($l^{3}-oxidanyl)-3,7-dimethyl-2$l^{3},4,6,8$l^{3}-tetraoxa-9$l^{4},11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,7,9-trien-9-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H9N4.2C2H4O2.2H2O.2Ru/c16-9-12-1-5-14(6-2-12)18-11-19-15-7-3-13(10-17)4-8-15;21-2(3)4;;;;/h1-8,11H;21H3,(H,3,4);2*1H2;;/q-1;;;;;;+3/p-2
InChIKey	InChI	1.06	LPPYWRVZKKMORQ-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.O.[Ru].CC(=O)O[Ru](OC(=O)C)N(C=Nc1ccc(cc1)C#N)c2ccc(cc2)C#N
SMILES	CACTVS	3.385	O.O.[Ru].CC(=O)O[Ru](OC(=O)C)N(C=Nc1ccc(cc1)C#N)c2ccc(cc2)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=O[Ru]23([N](=CN([Ru]2(O1)(OC(=O3)C)[OH2])c4ccc(cc4)C#N)c5ccc(cc5)C#N)[OH2]
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=O[Ru]23([N](=CN([Ru]2(O1)(OC(=O3)C)[OH2])c4ccc(cc4)C#N)c5ccc(cc5)C#N)[OH2]

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