ISDA: 8QCU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VHL

IUPAC Name: Tricarbonyl di(imidazole) rhenium(I)

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[n-](->[Re]<-[n-]2ccnc2)cn1

InChI: InChI=1S/2C3H3N2.Re/c2*1-2-5-3-4-1;/h2*1-3H;/q2*-1;

InChI Key: CHDOXPUWZLATLR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H6 N4 O3 Re

Molecular weight: 404.376

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C3H3N2.3CO.Re/c21-2-5-3-4-1;31-2;/h21-3H;;;;/q2-1;;;;+3
InChIKey	InChI	1.06	MWUHNOZKPZGOSW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2
SMILES	CACTVS	3.385	[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cn(cn1)[Re+]([C-]#[O+])([C-]#[O+])([C-]#[O+])n2ccnc2
SMILES	OpenEye OEToolkits	2.0.7	c1cn(cn1)[Re+]([C-]#[O+])([C-]#[O+])([C-]#[O+])n2ccnc2