tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)

C48H42O13Zn4 — CID 139137478

IUPACtetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C8H8O2.O.4Zn/c6*1-6-2-4-7(5-3-6)8(9)10;;;;;/h6*2-5H,1H3,(H,9,10);;;;;/q;;;;;;-2;4*+2/p-6
InChIKeySHNODOJUNHLZLG-UHFFFAOYSA-H
MW1088.41 g/mol
LogP2.02
Rot. Bonds6

About tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)

tetrazinc;hexakis(4-methylbenzoate);oxygen(2-) (PubChem CID 139137478) has the molecular formula C48H42O13Zn4 and a molecular weight of 1088.41 g/mol. Its IUPAC name is tetrazinc;hexakis(4-methylbenzoate);oxygen(2-).

Molecular Properties

Compound Nametetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
PubChem CID139137478
Molecular FormulaC48H42O13Zn4
Molecular Weight1088.41 g/mol
Exact Mass1081.98
IUPAC Nametetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C8H8O2.O.4Zn/c6*1-6-2-4-7(5-3-6)8(9)10;;;;;/h6*2-5H,1H3,(H,9,10);;;;;/q;;;;;;-2;4*+2/p-6
InChIKeySHNODOJUNHLZLG-UHFFFAOYSA-H
XLogP2.02
TPSA269.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
azanium;sodium;terephthalate
CID 18352242
4-methylbenzoate;tetrabutylazanium
CID 66598661
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
disodium;ethene;terephthalate
CID 175257755

Frequently Asked Questions

What is the IUPAC name of tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)?
The IUPAC name of tetrazinc;hexakis(4-methylbenzoate);oxygen(2-) (CID 139137478) is tetrazinc;hexakis(4-methylbenzoate);oxygen(2-).
What is the SMILES notation for tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)?
The canonical SMILES for tetrazinc;hexakis(4-methylbenzoate);oxygen(2-) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)?
The InChIKey is SHNODOJUNHLZLG-UHFFFAOYSA-H. The full InChI is InChI=1S/6C8H8O2.O.4Zn/c6*1-6-2-4-7(5-3-6)8(9)10;;;;;/h6*2-5H,1H3,(H,9,10);;;;;/q;;;;;;-2;4*+2/p-6.
What are the key properties of tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)?
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-) has a molecular weight of 1088.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;hexakis(4-methylbenzoate);oxygen(2-) is sourced from PubChem (CID 139137478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).