ISDA: 8PH6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZXE

IUPAC Name: Ru2(DPhF)(CO3)2(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: C16 H12 N2 O8 Ru2

Molecular weight: 562.415

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	12,14-diphenyl-2,4,6,8,9$l^{3},11-hexaoxa-12,14$l^{4}-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradeca-9,13-diene-3,7-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H11N2.2CH2O3.CH2O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;22-1(3)4;2-1-3;;/h1-11H;2(H2,2,3,4);1H,(H,2,3);;/q-1;;;;+2;+4/p-5
InChIKey	InChI	1.06	FWVIJSJCFHNTCV-UHFFFAOYSA-I
SMILES_CANONICAL	CACTVS	3.385	O=CO[Ru]1(OC(=O)O[Ru]OC(=O)O1)N(C=Nc2ccccc2)c3ccccc3
SMILES	CACTVS	3.385	O=CO[Ru]1(OC(=O)O[Ru]OC(=O)O1)N(C=Nc2ccccc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]345[Ru]2(O=CO3)(OC(=O)O4)OC(=O)O5)c6ccccc6
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[N]2=CN([Ru]345[Ru]2(O=CO3)(OC(=O)O4)OC(=O)O5)c6ccccc6