ISDA: 6RO3

ACT
BR
CL
KBW
NA
RE
RRE

Structural Complex

Chemical ID: KBW

IUPAC Name: Re4(mu3-OH)4(CO)12

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C12 H4 O16 Re4

Molecular weight: 1148.979

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[2,2,4,4,4,6,6,6,8,8,8-undecakis(oxidaniumylidynemethyl)-1$l^{4},3$l^{4},5$l^{4},7$l^{4}-tetraoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{6}-tetrarhenapentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]octan-2-yl]methylidyneoxidanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/12CO.4HO.4Re/c121-2;;;;;;;;/h;;;;;;;;;;;;41H;;;;/q12*+1;;;;;;;;
InChIKey	InChI	1.06	HUZNKEGRXAJPTM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O+]#C[Re]12(C#[O+])(C#[O+])[OH]3[Re]4(C#[O+])(C#[O+])(C#[O+])[OH]1[Re]5(C#[O+])(C#[O+])(C#[O+])[OH]2[Re]3(C#[O+])(C#[O+])(C#[O+])[OH]45
SMILES	CACTVS	3.385	[O+]#C[Re]12(C#[O+])(C#[O+])[OH]3[Re]4(C#[O+])(C#[O+])(C#[O+])[OH]1[Re]5(C#[O+])(C#[O+])(C#[O+])[OH]2[Re]3(C#[O+])(C#[O+])(C#[O+])[OH]45
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Re]12([OH]3[Re]4([OH]1[Re]5([OH]2[Re]3([OH]45)(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])C#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Re]12([OH]3[Re]4([OH]1[Re]5([OH]2[Re]3([OH]45)(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])C#[O+]