tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate

C58H46N6O12Zn4 — CID 139076884

IUPACtetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C9H7NO.2C2H4O2.2H2O.4Zn/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2(3)4;;;;;;/h6*1-6,11H;2*1H3,(H,3,4);2*1H2;;;;/q;;;;;;;;;;4*+2/p-8
InChIKeyUXWQWLMDLQQOFY-UHFFFAOYSA-F
MW1280.60 g/mol
LogP3.70
Rot. Bonds

About tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate

tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate (PubChem CID 139076884) has the molecular formula C58H46N6O12Zn4 and a molecular weight of 1280.60 g/mol. Its IUPAC name is tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate.

Molecular Properties

Compound Nametetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate
PubChem CID139076884
Molecular FormulaC58H46N6O12Zn4
Molecular Weight1280.60 g/mol
Exact Mass1274.03
IUPAC Nametetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C9H7NO.2C2H4O2.2H2O.4Zn/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2(3)4;;;;;;/h6*1-6,11H;2*1H3,(H,3,4);2*1H2;;;;/q;;;;;;;;;;4*+2/p-8
InChIKeyUXWQWLMDLQQOFY-UHFFFAOYSA-F
XLogP3.70
TPSA358.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
cyclo-Tetrakis{mu-N'-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidato}tetrazinc tetrahydrate
CID 139083911
Dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-olate);diperchlorate
CID 139127859
Tetrakis(manganese(2+));hexakis(2-(pyridin-2-ylmethylideneamino)phenolate);diperchlorate
CID 139129268
Hexakis(2-methylquinolin-8-olate);tris(palladium(2+))
CID 139145173
1,2-Dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))
CID 139156738
bis(dichloromethane);tetrakis(dysprosium(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);hexakis(quinolin-8-olate);dihydroxide
CID 139167797
Magnesium;chloroform;bis(dysprosium(3+));octakis(quinolin-8-olate)
CID 139170863
Calcium;bis(dysprosium(3+));octakis(quinolin-8-olate)
CID 139170864

Frequently Asked Questions

What is the IUPAC name of tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate?
The IUPAC name of tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate (CID 139076884) is tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate.
What is the SMILES notation for tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate?
The canonical SMILES for tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate is CC(=O)[O-].CC(=O)[O-].O.O.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate?
The InChIKey is UXWQWLMDLQQOFY-UHFFFAOYSA-F. The full InChI is InChI=1S/6C9H7NO.2C2H4O2.2H2O.4Zn/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2(3)4;;;;;;/h6*1-6,11H;2*1H3,(H,3,4);2*1H2;;;;/q;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate?
tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate has a molecular weight of 1280.60 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;hexakis(quinolin-8-olate);diacetate;dihydrate is sourced from PubChem (CID 139076884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).