dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate

C66H66N14O22S4Zn2 — CID 139059230

About dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate

dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate (PubChem CID 139059230) has the molecular formula C66H66N14O22S4Zn2 and a molecular weight of 1666.38 g/mol. Its IUPAC name is dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate.

Molecular Properties

• Compound Name: dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate
• PubChem CID: 139059230
• Molecular Formula: C66H66N14O22S4Zn2
• Molecular Weight: 1666.38 g/mol
• Exact Mass: 1662.19
• IUPAC Name: dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate
• SMILES: CN(C)C=O.CN(C)C=O.O.O.O.O.O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[Zn+2].[Zn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/4C15H11N3.2C3H7NO.2H2O8S2.4H2O.2Zn/c4*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-4(2)3-5;2*1-9(2,3)7-8-10(4,5)6;;;;;;/h4*1-11H;2*3H,1-2H3;2*(H,1,2,3)(H,4,5,6);4*1H2;;/q;;;;;;;;;;;;2*+2/p-4
• InChIKey: YXWTUXPQTQZUNX-UHFFFAOYSA-J
• XLogP: 4.64
• TPSA: 587.02 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1666.38
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate?

The IUPAC name of dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate (CID 139059230) is dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate.

What is the SMILES notation for dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate?

The canonical SMILES for dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate is CN(C)C=O.CN(C)C=O.O.O.O.O.O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[Zn+2].[Zn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate?

The InChIKey is YXWTUXPQTQZUNX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H11N3.2C3H7NO.2H2O8S2.4H2O.2Zn/c4*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-4(2)3-5;2*1-9(2,3)7-8-10(4,5)6;;;;;;/h4*1-11H;2*3H,1-2H3;2*(H,1,2,3)(H,4,5,6);4*1H2;;/q;;;;;;;;;;;;2*+2/p-4.

What are the key properties of dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate?

dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate has a molecular weight of 1666.38 g/mol, XLogP of 4.64, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis(N,N-dimethylformamide);tetrakis(2,6-dipyridin-2-ylpyridine);sulfonatooxy sulfate;tetrahydrate is sourced from PubChem (CID 139059230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).