ISDA: 2IWI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HB1

IUPAC Name: RUTHENIUM-PYRIDOCARBAZOLE-1

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: C23 H13 N3 O3 Ru

Molecular weight: 480.438

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 30

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)c2c1c1c3c4n(cccc42)[Ru]2456(C#[O+])([CH]7=[CH]2[CH]4=[CH]5C76)n3c2ccccc12
InChI	InChI	1.06	InChI=1S/C17H9N3O2.C5H5.CO.Ru/c21-16-12-9-5-3-7-18-14(9)15-11(13(12)17(22)20-16)8-4-1-2-6-10(8)19-15;1-2-4-5-3-1;1-2;/h1-7H,(H2,18,19,20,21,22);1-5H;;/q;;2*+1/p-1
InChIKey	InChI	1.06	ZQFJRDLPDIMDSK-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	O=C1NC(=O)c2c1c3cccnc3c4n([Ru](C#[O+])C5C=CC=C5)c6ccccc6c24
SMILES	CACTVS	3.385	O=C1NC(=O)c2c1c3cccnc3c4n([Ru](C#[O+])C5C=CC=C5)c6ccccc6c24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])C(=O)NC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])C(=O)NC4=O