ISDA: 8PH6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZWL

IUPAC Name: [Ru2(DPhF)(Formate)(CO3)]

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: C15 H12 N2 O5 Ru2

Molecular weight: 502.406

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(mu-carbonato-kappaO:kappaO')(mu-formato-kappaO:kappaO')-(mu-{N-[(phenylimino-kappaN)methyl]benzenaminido-kappaN})diruthenium(Ru-Ru)
OpenEye OEToolkits	3.1.0.0	9,11-diphenyl-2,4,6$l^{3},8-tetraoxa-9,11$l^{4}-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-6,10-dien-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1O[Ru]23OC=O[Ru]3(O1)N(=CN2c1ccccc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C13H11N2.CH2O3.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1(3)4;2-1-3;;/h1-11H;(H2,2,3,4);1H,(H,2,3);;/q-1;;;+1;+3/p-3
InChIKey	InChI	1.06	FILFJWLHRATRRL-UHFFFAOYSA-K
SMILES_CANONICAL	CACTVS	3.385	[Ru]OC(=O)O[Ru](OC=O)N(C=Nc1ccccc1)c2ccccc2
SMILES	CACTVS	3.385	[Ru]OC(=O)O[Ru](OC=O)N(C=Nc1ccccc1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]34[Ru]2(O=CO3)OC(=O)O4)c5ccccc5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]34[Ru]2(O=CO3)OC(=O)O4)c5ccccc5