dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)

C76H52N4O16Zn2 — CID 139077931

About dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)

dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine) (PubChem CID 139077931) has the molecular formula C76H52N4O16Zn2 and a molecular weight of 1408.04 g/mol. Its IUPAC name is dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine).

Molecular Properties

• Compound Name: dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)
• PubChem CID: 139077931
• Molecular Formula: C76H52N4O16Zn2
• Molecular Weight: 1408.04 g/mol
• Exact Mass: 1404.20
• IUPAC Name: dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)
• SMILES: O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/4C14H10O4.2C10H8N2.2Zn/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;;;2*+2/p-4
• InChIKey: GPCWGWAOCCLHNL-UHFFFAOYSA-J
• XLogP: 9.94
• TPSA: 361.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.04
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)?

The IUPAC name of dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine) (CID 139077931) is dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine).

What is the SMILES notation for dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)?

The canonical SMILES for dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine) is O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.O=C([O-])c1ccccc1-c1ccccc1C(=O)O.[Zn+2].[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)?

The InChIKey is GPCWGWAOCCLHNL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C14H10O4.2C10H8N2.2Zn/c4*15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h4*1-8H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;;;2*+2/p-4.

What are the key properties of dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine)?

dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine) has a molecular weight of 1408.04 g/mol, XLogP of 9.94, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;tetrakis(2-(2-carboxyphenyl)benzoate);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).