ISDA: 1BEX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RBU

IUPAC Name: RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n]2->[Ru@OH30]3(<-[n]4cc[nH]c4)(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C23 H20 N6 Ru

Molecular weight: 481.515

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	8-(1~{H}-imidazol-3-yl)-8,8'-spirobi[7$l^{4},9$l^{4}-diaza-8$l^{5}-ruthenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene]

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C10H8N2.C3H4N2.Ru/c21-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h21-8H;1-3H,(H,4,5);
InChIKey	InChI	1.06	LVAGRRXZENULKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5
SMILES	CACTVS	3.385	[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1=CC2=[N](C=C1)[Ru]3([N]4=C2C=CC=C4)([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)[N]7=CNC=C7
SMILES	OpenEye OEToolkits	3.1.0.0	C1=CC2=[N](C=C1)[Ru]3([N]4=C2C=CC=C4)([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)[N]7=CNC=C7