dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene

C59H56N4O12Zn2 — CID 139159734

IUPACdizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene
SMILESCOC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].Cc1ccccc1.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C8H8O3.C7H8.4C5H5N.2Zn/c4*1-11-8(10)6-4-2-3-5-7(6)9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h4*2-5,9H,1H3;2-6H,1H3;4*1-5H;;/q;;;;;;;;;2*+2/p-4
InChIKeyVLXXPPDEJWVVIR-UHFFFAOYSA-J
MW1143.89 g/mol
LogP8.50
Rot. Bonds4

About dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene

dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene (PubChem CID 139159734) has the molecular formula C59H56N4O12Zn2 and a molecular weight of 1143.89 g/mol. Its IUPAC name is dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene.

Molecular Properties

Compound Namedizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene
PubChem CID139159734
Molecular FormulaC59H56N4O12Zn2
Molecular Weight1143.89 g/mol
Exact Mass1140.25
IUPAC Namedizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene
SMILESCOC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].Cc1ccccc1.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C8H8O3.C7H8.4C5H5N.2Zn/c4*1-11-8(10)6-4-2-3-5-7(6)9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h4*2-5,9H,1H3;2-6H,1H3;4*1-5H;;/q;;;;;;;;;2*+2/p-4
InChIKeyVLXXPPDEJWVVIR-UHFFFAOYSA-J
XLogP8.50
TPSA249.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.89
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene?
The IUPAC name of dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene (CID 139159734) is dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene.
What is the SMILES notation for dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene?
The canonical SMILES for dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene is COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].COC(=O)c1ccccc1[O-].Cc1ccccc1.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene?
The InChIKey is VLXXPPDEJWVVIR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H8O3.C7H8.4C5H5N.2Zn/c4*1-11-8(10)6-4-2-3-5-7(6)9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h4*2-5,9H,1H3;2-6H,1H3;4*1-5H;;/q;;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene?
dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene has a molecular weight of 1143.89 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(2-methoxycarbonylphenolate);tetrakis(pyridine);toluene is sourced from PubChem (CID 139159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).