ISDA: 3WE8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RUI

IUPAC Name: (carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl](7-oxo-7,8-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium(1+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c[c-]2->[Ru]3456(<-[cH]7[cH]->3[cH]->4[cH-]->5[cH]->67)<-[n]3cccc4ccc1c2c43

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C18 H12 N2 O2 Ru

Molecular weight: 389.370

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl](7-oxo-7,8-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC=C2c3c1ccc1cccn(c13)[Ru]13452(C#[O+])[CH]2=[CH]1[CH]3=[CH]4C25
InChI	InChI	1.06	InChI=1S/C12H7N2O.C5H5.CO.Ru/c15-12-10-4-3-8-2-1-6-13-11(8)9(10)5-7-14-12;1-2-4-5-3-1;1-2;/h1-4,6-7H,(H,14,15);1-5H;;/q;;+1;
InChIKey	InChI	1.06	TYJLKFDQQSLXQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC=C([Ru](C#[O+])C2C=CC=C2)c3c1ccc4cccnc34
SMILES	CACTVS	3.385	O=C1NC=C([Ru](C#[O+])C2C=CC=C2)c3c1ccc4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)([CH]9=[CH]5C6[CH]7=[CH]89)C#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)([CH]9=[CH]5C6[CH]7=[CH]89)C#[O+]