trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate

C56H42N4O16Zn3 — CID 139073590

IUPACtrizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H6O3.2C2H4O2.3Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;2*1-2(3)4;;;/h2*1-8H;4*1-4,8H,(H,9,10);2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyQPAAWYROORNYFE-UHFFFAOYSA-H
MW1223.13 g/mol
LogP2.09
Rot. Bonds4

About trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate

trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate (PubChem CID 139073590) has the molecular formula C56H42N4O16Zn3 and a molecular weight of 1223.13 g/mol. Its IUPAC name is trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate.

Molecular Properties

Compound Nametrizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate
PubChem CID139073590
Molecular FormulaC56H42N4O16Zn3
Molecular Weight1223.13 g/mol
Exact Mass1218.05
IUPAC Nametrizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C7H6O3.2C2H4O2.3Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;2*1-2(3)4;;;/h2*1-8H;4*1-4,8H,(H,9,10);2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6
InChIKeyQPAAWYROORNYFE-UHFFFAOYSA-H
XLogP2.09
TPSA373.26 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.13
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate?
The IUPAC name of trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate (CID 139073590) is trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate.
What is the SMILES notation for trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate?
The canonical SMILES for trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate is CC(=O)[O-].CC(=O)[O-].O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2].[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate?
The InChIKey is QPAAWYROORNYFE-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.4C7H6O3.2C2H4O2.3Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-4-2-1-3-5(6)7(9)10;2*1-2(3)4;;;/h2*1-8H;4*1-4,8H,(H,9,10);2*1H3,(H,3,4);;;/q;;;;;;;;3*+2/p-6.
What are the key properties of trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate?
trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate has a molecular weight of 1223.13 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;tetrakis(2-hydroxybenzoate);bis(1,10-phenanthroline);diacetate is sourced from PubChem (CID 139073590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).