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UiO 67

CAT: 0127-IN12389-03Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-IN12389-03Size:5 g
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CAS Number
1072413-83-2
Purity
97%

Chemical Information

Hexakis(4-(4-carboxylatophenyl)benzoate);tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
CAS Number1072413-83-2
PubChem CID145926331
IUPAC Namehexakis(4-(4-carboxylatophenyl)benzoate);tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
Molecular FormulaC84H52O32Zr6
Molecular Weight2120.6
Topological Polar Surface Area490
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count32
Rotatable Bond Count12
Heavy Atom Count122
Formal Charge0
Complexity2340
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/6C14H10O4.4H2O.4O.6Zr/c6*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;;;;;;;;;;;;;/h6*1-8H,(H,15,16)(H,17,18);4*1H2;;;;;;;;;;/q;;;;;;;;;;4*-2;6*+4/p-16
InChIKey
AYROWDHTBQISAN-UHFFFAOYSA-A
Chemical Structure
2D Structure
2D structure of Hexakis(4-(4-carboxylatophenyl)benzoate);tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
CAS: 1072413-83-2
CID: 145926331
Formula: C84H52O32Zr6
MW: 2120.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2120.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count32
Rotatable Bond Count12
Exact Mass2117.674312
Monoisotopic Mass2111.672362
Topological Polar Surface Area490 Ų
Heavy Atom Count122
Formal Charge0
Complexity2340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count20
Compound Is CanonicalizedYes

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