tetrazinc;octakis(2,6-dichlorobenzoate);oxolane

C88H88Cl16O24Zn4 — CID 139132837

IUPACtetrazinc;octakis(2,6-dichlorobenzoate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/8C7H4Cl2O2.8C4H8O.4Zn/c8*8-4-2-1-3-5(9)6(4)7(10)11;8*1-2-4-5-3-1;;;;/h8*1-3H,(H,10,11);8*1-4H2;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyLBVXUWDFQRJSJA-UHFFFAOYSA-F
MW2358.46 g/mol
LogP17.22
Rot. Bonds8

About tetrazinc;octakis(2,6-dichlorobenzoate);oxolane

tetrazinc;octakis(2,6-dichlorobenzoate);oxolane (PubChem CID 139132837) has the molecular formula C88H88Cl16O24Zn4 and a molecular weight of 2358.46 g/mol. Its IUPAC name is tetrazinc;octakis(2,6-dichlorobenzoate);oxolane.

Molecular Properties

Compound Nametetrazinc;octakis(2,6-dichlorobenzoate);oxolane
PubChem CID139132837
Molecular FormulaC88H88Cl16O24Zn4
Molecular Weight2358.46 g/mol
Exact Mass2343.78
IUPAC Nametetrazinc;octakis(2,6-dichlorobenzoate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/8C7H4Cl2O2.8C4H8O.4Zn/c8*8-4-2-1-3-5(9)6(4)7(10)11;8*1-2-4-5-3-1;;;;/h8*1-3H,(H,10,11);8*1-4H2;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyLBVXUWDFQRJSJA-UHFFFAOYSA-F
XLogP17.22
TPSA394.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002358.46
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[Mo2(O2C-Ph-p-Cl)4],2(THF)
CID 139044829
Tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))
CID 139114653
Hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
CID 139166054
Octakis(3,4-dichlorobenzoate);oxolane;tetrakis(ruthenium(2+))
CID 139166059
Tetrakis(3,5-dichlorobenzoate);hexane;oxolane;bis(ruthenium(2+))
CID 139166060
Tetrakis(3-chlorobenzoate);oxolane;bis(ruthenium(2+))
CID 139166061

Frequently Asked Questions

What is the IUPAC name of tetrazinc;octakis(2,6-dichlorobenzoate);oxolane?
The IUPAC name of tetrazinc;octakis(2,6-dichlorobenzoate);oxolane (CID 139132837) is tetrazinc;octakis(2,6-dichlorobenzoate);oxolane.
What is the SMILES notation for tetrazinc;octakis(2,6-dichlorobenzoate);oxolane?
The canonical SMILES for tetrazinc;octakis(2,6-dichlorobenzoate);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;octakis(2,6-dichlorobenzoate);oxolane?
The InChIKey is LBVXUWDFQRJSJA-UHFFFAOYSA-F. The full InChI is InChI=1S/8C7H4Cl2O2.8C4H8O.4Zn/c8*8-4-2-1-3-5(9)6(4)7(10)11;8*1-2-4-5-3-1;;;;/h8*1-3H,(H,10,11);8*1-4H2;;;;/q;;;;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrazinc;octakis(2,6-dichlorobenzoate);oxolane?
tetrazinc;octakis(2,6-dichlorobenzoate);oxolane has a molecular weight of 2358.46 g/mol, XLogP of 17.22, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;octakis(2,6-dichlorobenzoate);oxolane is sourced from PubChem (CID 139132837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).