4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid

C52H36N8O16Sn — CID 176549319

About 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid

4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid (PubChem CID 176549319) has the molecular formula C52H36N8O16Sn and a molecular weight of 1147.61 g/mol. Its IUPAC name is 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid
• PubChem CID: 176549319
• Molecular Formula: C52H36N8O16Sn
• Molecular Weight: 1147.61 g/mol
• Exact Mass: 1148.13
• IUPAC Name: 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid
• SMILES: Nc1ccc(C(=O)O)c(-c2ccc(C(=O)O[Sn](OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)(OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)cn2)c1
• InChI: InChI=1S/4C13H10N2O4.Sn/c4*14-8-2-3-9(13(18)19)10(5-8)11-4-1-7(6-15-11)12(16)17;/h4*1-6H,14H2,(H,16,17)(H,18,19);/q;;;;+4/p-4
• InChIKey: SVJURPWWQKZHEB-UHFFFAOYSA-J
• XLogP: 6.22
• TPSA: 410.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid?

The IUPAC name of 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid (CID 176549319) is 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid.

What is the SMILES notation for 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid?

The canonical SMILES for 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid is Nc1ccc(C(=O)O)c(-c2ccc(C(=O)O[Sn](OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)(OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)OC(=O)c3ccc(-c4cc(N)ccc4C(=O)O)nc3)cn2)c1.

What is the InChIKey of 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid?

The InChIKey is SVJURPWWQKZHEB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C13H10N2O4.Sn/c4*14-8-2-3-9(13(18)19)10(5-8)11-4-1-7(6-15-11)12(16)17;/h4*1-6H,14H2,(H,16,17)(H,18,19);/q;;;;+4/p-4.

What are the key properties of 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid?

4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid has a molecular weight of 1147.61 g/mol, XLogP of 6.22, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-tris[[6-(5-amino-2-carboxyphenyl)pyridine-3-carbonyl]oxy]stannyloxycarbonyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 176549319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).