ISDA: 8PFW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YWR

IUPAC Name: K2[Ru2(DAniF)(CO3)3]

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 N2 O11 Ru2

Molecular weight: 637.458

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	12,14-bis(4-methoxyphenyl)-2,4,6,8,9,11-hexaoxa-12$l^{4},14-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradec-12-ene-3,7,10-trione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15N2O2.3CH2O3.2Ru/c1-18-14-7-3-12(4-8-14)16-11-17-13-5-9-15(19-2)10-6-13;32-1(3)4;;/h3-11H,1-2H3;3(H2,2,3,4);;/q-1;;;;+3;+4/p-6
InChIKey	InChI	1.06	ITLZMYGLOWNWPO-UHFFFAOYSA-H
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N=CN(c2ccc(OC)cc2)[Ru]34OC(=O)O[Ru](OC(=O)O3)OC(=O)O4
SMILES	CACTVS	3.385	COc1ccc(cc1)N=CN(c2ccc(OC)cc2)[Ru]34OC(=O)O[Ru](OC(=O)O3)OC(=O)O4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccc(cc6)OC
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(=O)O5)c6ccc(cc6)OC