ISDA: 5TOP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7G4

IUPAC Name: ruthenocene

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [cH]12->[Ru]3456789(<-[cH]1[cH]->3[cH-]->4[cH]->52)<-[cH]1[cH]->6[cH]->7[cH-]->8[cH]->91

InChI: InChI=1S/2C5H4.Ru/c2*1-2-4-5-3-1;/h2*1-4H;/q2*-1;

InChI Key: UOPZMLOHUBNLOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H10 Ru

Molecular weight: 231.256

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	ruthenocene
ACDLabs	14.52	bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[CH]12=[CH]3C4[CH]5=[CH]1[Ru]23412345[CH]5=[CH]1[CH]2=[CH]3C54
InChI	InChI	1.06	InChI=1S/2C5H5.Ru/c21-2-4-5-3-1;/h21-5H;
InChIKey	InChI	1.06	BKEJVRMLCVMJLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru](C1C=CC=C1)C2C=CC=C2
SMILES	CACTVS	3.385	[Ru](C1C=CC=C1)C2C=CC=C2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[CH]12=[CH]3[Ru]1456789([CH]2=[CH]4C53)[CH]1=[CH]6C7[CH]8=[CH]91
SMILES	OpenEye OEToolkits	3.1.0.0	[CH]12=[CH]3[Ru]1456789([CH]2=[CH]4C53)[CH]1=[CH]6C7[CH]8=[CH]91

Chemical Database Mapping