dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate

C31H27Cl5N4O6Zn2 — CID 139061695

IUPACdizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].ClC(Cl)Cl.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/2C13H11ClN2O.2C2H4O2.CHCl3.2Zn/c2*14-12-6-3-4-10(13(12)17)8-15-9-11-5-1-2-7-16-11;2*1-2(3)4;2-1(3)4;;/h2*1-8,17H,9H2;2*1H3,(H,3,4);1H;;/q;;;;;2*+2/p-4
InChIKeyJEMIKGBYOHMNMK-UHFFFAOYSA-J
MW859.62 g/mol
LogP4.35
Rot. Bonds6

About dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate

dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate (PubChem CID 139061695) has the molecular formula C31H27Cl5N4O6Zn2 and a molecular weight of 859.62 g/mol. Its IUPAC name is dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate.

Molecular Properties

Compound Namedizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
PubChem CID139061695
Molecular FormulaC31H27Cl5N4O6Zn2
Molecular Weight859.62 g/mol
Exact Mass853.90
IUPAC Namedizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].ClC(Cl)Cl.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/2C13H11ClN2O.2C2H4O2.CHCl3.2Zn/c2*14-12-6-3-4-10(13(12)17)8-15-9-11-5-1-2-7-16-11;2*1-2(3)4;2-1(3)4;;/h2*1-8,17H,9H2;2*1H3,(H,3,4);1H;;/q;;;;;2*+2/p-4
InChIKeyJEMIKGBYOHMNMK-UHFFFAOYSA-J
XLogP4.35
TPSA176.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500859.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2-diol;oxovanadium;2-(pyridin-2-ylmethyliminomethyl)phenol
CID 171438202
2,5-bis(pyridin-2-ylmethyliminomethyl)benzene-1,4-diol
CID 136832873
dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)
CID 139173108
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
nickel;bis(4-(pyridin-2-ylmethyliminomethyl)benzene-1,3-diol)
CID 3688663
ethane;1-phenyl-N-(pyridin-2-ylmethyl)methanimine
CID 91466095
4-propan-2-yl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenol
CID 139174160
2-(benzyliminomethyl)-6-chlorophenol
CID 165349196
acetic acid;2-(chloromethyl)pyridine
CID 174751578
2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline
CID 89061491
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521

Frequently Asked Questions

What is the IUPAC name of dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate?
The IUPAC name of dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate (CID 139061695) is dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate.
What is the SMILES notation for dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate?
The canonical SMILES for dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate is CC(=O)[O-].CC(=O)[O-].ClC(Cl)Cl.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[O-]c1c(Cl)cccc1C=NCc1ccccn1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate?
The InChIKey is JEMIKGBYOHMNMK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H11ClN2O.2C2H4O2.CHCl3.2Zn/c2*14-12-6-3-4-10(13(12)17)8-15-9-11-5-1-2-7-16-11;2*1-2(3)4;2-1(3)4;;/h2*1-8,17H,9H2;2*1H3,(H,3,4);1H;;/q;;;;;2*+2/p-4.
What are the key properties of dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate?
dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate has a molecular weight of 859.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate is sourced from PubChem (CID 139061695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).