ISDA: 8PH6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YWV

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

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 H12 N2 O2 Ru2

Molecular weight: 442.397

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(mu-formato-kappaO:kappaO')-(mu-{N-[(phenylimino-kappaN)methyl]benzenaminido-kappaN})diruthenium(Ru-Ru)
OpenEye OEToolkits	3.1.0.0	6,8-diphenyl-2$l^{3},4-dioxa-6,8$l^{4}-diaza-1$l^{3},5$l^{3}-diruthenabicyclo[3.3.0]octa-2,7-diene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C1=N([Ru]2O=CO[Ru]2N1c1ccccc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C13H11N2.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;;/h1-11H;1H,(H,2,3);;/q-1;;;+2/p-1
InChIKey	InChI	1.06	DXSDYTFSKSZJCS-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	[Ru].O=CO[Ru]N(C=Nc1ccccc1)c2ccccc2
SMILES	CACTVS	3.385	[Ru].O=CO[Ru]N(C=Nc1ccccc1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]3[Ru]2O=CO3)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]3[Ru]2O=CO3)c4ccccc4