tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate

C70H76Cl4N12O24Zn4 — CID 139119194

IUPACtetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate
SMILESCc1cc(/C=N/CCc2ccccn2)c([O-])c(/C=N/CCc2ccccn2)c1.Cc1cc(/C=N\CCc2ccccn2)c([O-])c(/C=N\CCc2ccccn2)c1.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1cc(C2C(c3ccncc3)C(c3ccncc3)C2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.2C23H24N4O.4ClHO4.6H2O.4Zn/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*1-18-14-19(16-24-12-8-21-6-2-4-10-26-21)23(28)20(15-18)17-25-13-9-22-7-3-5-11-27-22;4*2-1(3,4)5;;;;;;;;;;/h1-16,21-24H;2*2-7,10-11,14-17,28H,8-9,12-13H2,1H3;4*(H,2,3,4,5);6*1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8/b;24-16+,25-17+;24-16-,25-17-;;;;;;;;;;;;;;
InChIKeyYJWFJSGKFZDFMG-JJCKYYMCSA-F
MW1872.81 g/mol
LogP-11.61
Rot. Bonds20

About tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate

tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate (PubChem CID 139119194) has the molecular formula C70H76Cl4N12O24Zn4 and a molecular weight of 1872.81 g/mol. Its IUPAC name is tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate.

Molecular Properties

Compound Nametetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate
PubChem CID139119194
Molecular FormulaC70H76Cl4N12O24Zn4
Molecular Weight1872.81 g/mol
Exact Mass1864.10
IUPAC Nametetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate
SMILESCc1cc(/C=N/CCc2ccccn2)c([O-])c(/C=N/CCc2ccccn2)c1.Cc1cc(/C=N\CCc2ccccn2)c([O-])c(/C=N\CCc2ccccn2)c1.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1cc(C2C(c3ccncc3)C(c3ccncc3)C2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.2C23H24N4O.4ClHO4.6H2O.4Zn/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*1-18-14-19(16-24-12-8-21-6-2-4-10-26-21)23(28)20(15-18)17-25-13-9-22-7-3-5-11-27-22;4*2-1(3,4)5;;;;;;;;;;/h1-16,21-24H;2*2-7,10-11,14-17,28H,8-9,12-13H2,1H3;4*(H,2,3,4,5);6*1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8/b;24-16+,25-17+;24-16-,25-17-;;;;;;;;;;;;;;
InChIKeyYJWFJSGKFZDFMG-JJCKYYMCSA-F
XLogP-11.61
TPSA753.64 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001872.81
LogP ≤ 5-11.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate?
The IUPAC name of tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate (CID 139119194) is tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate.
What is the SMILES notation for tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate?
The canonical SMILES for tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate is Cc1cc(/C=N/CCc2ccccn2)c([O-])c(/C=N/CCc2ccccn2)c1.Cc1cc(/C=N\CCc2ccccn2)c([O-])c(/C=N\CCc2ccccn2)c1.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1cc(C2C(c3ccncc3)C(c3ccncc3)C2c2ccncc2)ccn1.
What is the InChIKey of tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate?
The InChIKey is YJWFJSGKFZDFMG-JJCKYYMCSA-F. The full InChI is InChI=1S/C24H20N4.2C23H24N4O.4ClHO4.6H2O.4Zn/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*1-18-14-19(16-24-12-8-21-6-2-4-10-26-21)23(28)20(15-18)17-25-13-9-22-7-3-5-11-27-22;4*2-1(3,4)5;;;;;;;;;;/h1-16,21-24H;2*2-7,10-11,14-17,28H,8-9,12-13H2,1H3;4*(H,2,3,4,5);6*1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8/b;24-16+,25-17+;24-16-,25-17-;;;;;;;;;;;;;;.
What are the key properties of tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate?
tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate has a molecular weight of 1872.81 g/mol, XLogP of -11.61, 20 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;bis(4-methyl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenolate);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine;dihydroxide;tetraperchlorate;tetrahydrate is sourced from PubChem (CID 139119194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).