dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate

C39H40Cl3LaN4O16Zn2 — CID 139131771

About dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate

dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate (PubChem CID 139131771) has the molecular formula C39H40Cl3LaN4O16Zn2 and a molecular weight of 1196.81 g/mol. Its IUPAC name is dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate.

Molecular Properties

• Compound Name: dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate
• PubChem CID: 139131771
• Molecular Formula: C39H40Cl3LaN4O16Zn2
• Molecular Weight: 1196.81 g/mol
• Exact Mass: 1191.92
• IUPAC Name: dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate
• SMILES: C=CCOc1cccc(C=NOCCO/N=C/c2ccc(/C=N/OCCO/N=C/c3cccc(OCC=C)c3[O-])c([O-])c2[O-])c1[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].ClC(Cl)Cl.[La+3].[Zn+2].[Zn+2]
• InChI: InChI=1S/C32H34N4O10.3C2H4O2.CHCl3.La.2Zn/c1-3-13-41-27-9-5-7-23(29(27)37)19-33-43-15-17-45-35-21-25-11-12-26(32(40)31(25)39)22-36-46-18-16-44-34-20-24-8-6-10-28(30(24)38)42-14-4-2;3*1-2(3)4;2-1(3)4;;;/h3-12,19-22,37-40H,1-2,13-18H2;3*1H3,(H,3,4);1H;;;/q;;;;;+3;2*+2/p-7/b33-19+,34-20?,35-21+,36-22+
• InChIKey: NGKMXLRNSITBSY-VNTGFTJOSA-G
• XLogP: 0.16
• TPSA: 317.45 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.81
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate?

The IUPAC name of dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate (CID 139131771) is dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate.

What is the SMILES notation for dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate?

The canonical SMILES for dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate is C=CCOc1cccc(C=NOCCO/N=C/c2ccc(/C=N/OCCO/N=C/c3cccc(OCC=C)c3[O-])c([O-])c2[O-])c1[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].ClC(Cl)Cl.[La+3].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate?

The InChIKey is NGKMXLRNSITBSY-VNTGFTJOSA-G. The full InChI is InChI=1S/C32H34N4O10.3C2H4O2.CHCl3.La.2Zn/c1-3-13-41-27-9-5-7-23(29(27)37)19-33-43-15-17-45-35-21-25-11-12-26(32(40)31(25)39)22-36-46-18-16-44-34-20-24-8-6-10-28(30(24)38)42-14-4-2;3*1-2(3)4;2-1(3)4;;;/h3-12,19-22,37-40H,1-2,13-18H2;3*1H3,(H,3,4);1H;;;/q;;;;;+3;2*+2/p-7/b33-19+,34-20?,35-21+,36-22+;;;;;;;.

What are the key properties of dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate?

dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate has a molecular weight of 1196.81 g/mol, XLogP of 0.16, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate is sourced from PubChem (CID 139131771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).