tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)

C54H30O13Zn4 — CID 163323435

IUPACtetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)
SMILESO=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C27H18O6.O.4Zn/c2*28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;;;;;/h2*1-15H,(H,28,29)(H,30,31)(H,32,33);;;;;/q;;-2;4*+2/p-6
InChIKeyRDZVGMILMJSSPX-UHFFFAOYSA-H
MW1148.38 g/mol
LogP3.43
Rot. Bonds12

About tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)

tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) (PubChem CID 163323435) has the molecular formula C54H30O13Zn4 and a molecular weight of 1148.38 g/mol. Its IUPAC name is tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-).

Molecular Properties

Compound Nametetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)
PubChem CID163323435
Molecular FormulaC54H30O13Zn4
Molecular Weight1148.38 g/mol
Exact Mass1141.89
IUPAC Nametetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)
SMILESO=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C27H18O6.O.4Zn/c2*28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;;;;;/h2*1-15H,(H,28,29)(H,30,31)(H,32,33);;;;;/q;;-2;4*+2/p-6
InChIKeyRDZVGMILMJSSPX-UHFFFAOYSA-H
XLogP3.43
TPSA269.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)?
The IUPAC name of tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) (CID 163323435) is tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-).
What is the SMILES notation for tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)?
The canonical SMILES for tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) is O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)?
The InChIKey is RDZVGMILMJSSPX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C27H18O6.O.4Zn/c2*28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;;;;;/h2*1-15H,(H,28,29)(H,30,31)(H,32,33);;;;;/q;;-2;4*+2/p-6.
What are the key properties of tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)?
tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) has a molecular weight of 1148.38 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-) is sourced from PubChem (CID 163323435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).