ISDA: 2BZJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ME3

IUPAC Name: RUTHENIUM-PYRIDOCARBAZOLE-3

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]4567(<-[cH]8[cH]->4[cH]->5[cH-]->6[cH]->78)<-[n-]4c5ccccc5c2c4c13

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C26 H18 N3 O6 Ru

Molecular weight: 569.508

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1,2,3,4,5-eta)-3-(ethoxycarbonyl)cyclopentadienyl][(12R)-9-hydroxy-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~][(methylidyne-kappaC)oxidanium]ruthenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OCC)C=12[CH]3=[CH]4C5[CH]=1[Ru]43152([CH]#[O+])n2cccc3c2c2c(c4cc(O)ccc4n21)c1C(=O)NC(=O)c13
InChI	InChI	1.06	InChI=1S/C17H9N3O3.C8H9O2.CHO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-10-8(9)7-5-3-4-6-7;1-2;/h1-6H,(H3,18,19,20,21,22,23);3-6H,2H2,1H3;1H;/q;;2*+1/p-1
InChIKey	InChI	1.06	WYWPGWKYHCIADR-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C1=C[C@@H]([Ru]n2c3ccc(O)cc3c4c2c5ncccc5c6C(=O)NC(=O)c46)C=C1.C#[O+]
SMILES	CACTVS	3.385	CCOC(=O)C1=C[CH]([Ru]n2c3ccc(O)cc3c4c2c5ncccc5c6C(=O)NC(=O)c46)C=C1.C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)C12=[CH]3[Ru]1456([CH]2=[CH]4C53)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)C12=[CH]3[Ru]1456([CH]2=[CH]4C53)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#[O+]