tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc

C56H60N8O12Zn2 — CID 86576216

About tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc

tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc (PubChem CID 86576216) has the molecular formula C56H60N8O12Zn2 and a molecular weight of 1167.92 g/mol. Its IUPAC name is tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc.

Molecular Properties

• Compound Name: tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc
• PubChem CID: 86576216
• Molecular Formula: C56H60N8O12Zn2
• Molecular Weight: 1167.92 g/mol
• Exact Mass: 1164.29
• IUPAC Name: tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.4C9H11NO3.2Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h2*1-8H;4*1-4,8,11H,5,10H2,(H,12,13);;/t;;4*8-;;/m..0000../s1
• InChIKey: PWKQMKDYEJCUQW-HMZYOZAISA-N
• XLogP: 5.67
• TPSA: 385.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.92
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	12
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 tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc?

The IUPAC name of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc (CID 86576216) is tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc.

What is the SMILES notation for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc?

The canonical SMILES for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc is N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc?

The InChIKey is PWKQMKDYEJCUQW-HMZYOZAISA-N. The full InChI is InChI=1S/2C10H8N2.4C9H11NO3.2Zn/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h2*1-8H;4*1-4,8,11H,5,10H2,(H,12,13);;/t;;4*8-;;/m..0000../s1.

What are the key properties of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc?

tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc has a molecular weight of 1167.92 g/mol, XLogP of 5.67, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);bis(2-pyridin-2-ylpyridine);zinc is sourced from PubChem (CID 86576216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).