ISDA: 29MR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IQW

IUPAC Name: [Ru2-N,N'-diphenylformamidinate(O2CCH3)2(O2CO)] complex

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: C18 H15 F2 N2 O7 Ru2

Molecular weight: 611.458

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H9F2N2.2C2H4O2.CH2O3.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;21-2(3)4;2-1(3)4;;/h1-9H;21H3,(H,3,4);(H2,2,3,4);;/q-1;;;;+1;+4/p-4
InChIKey	InChI	1.06	SGNOFJFBIMDYBK-UHFFFAOYSA-J
SMILES_CANONICAL	CACTVS	3.385	CC(=O)[O-].CC(=O)[O-].[O-]C(=O)O[Ru++]N(C=[N-]([Ru++])c1ccc(F)cc1)c2ccc(F)cc2
SMILES	CACTVS	3.385	CC(=O)[O-].CC(=O)[O-].[O-]C(=O)O[Ru++]N(C=[N-]([Ru++])c1ccc(F)cc1)c2ccc(F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=O[Ru+2]234N(C=[N-]([Ru+2]2([O-]1)([O-]C(=O)O3)O=C([O-]4)C)c5ccc(cc5)F)c6ccc(cc6)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=O[Ru+2]234N(C=[N-]([Ru+2]2([O-]1)([O-]C(=O)O3)O=C([O-]4)C)c5ccc(cc5)F)c6ccc(cc6)F