6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid

C28H19N4O5P — CID 11541672

About 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid

6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 11541672) has the molecular formula C28H19N4O5P and a molecular weight of 522.46 g/mol. Its IUPAC name is 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid
• PubChem CID: 11541672
• Molecular Formula: C28H19N4O5P
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.11
• IUPAC Name: 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3cccc(-c4cccc(C(=O)O)n4)n3)n2)n1
• InChI: InChI=1S/C28H19N4O5P/c33-27(34)23-14-4-10-19(29-23)21-12-6-16-25(31-21)38(37,18-8-2-1-3-9-18)26-17-7-13-22(32-26)20-11-5-15-24(30-20)28(35)36/h1-17H,(H,33,34)(H,35,36)
• InChIKey: CIASVZZOWNSUNH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 143.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid (CID 11541672) is 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3cccc(-c4cccc(C(=O)O)n4)n3)n2)n1.

What is the InChIKey of 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid?

The InChIKey is CIASVZZOWNSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N4O5P/c33-27(34)23-14-4-10-19(29-23)21-12-6-16-25(31-21)38(37,18-8-2-1-3-9-18)26-17-7-13-22(32-26)20-11-5-15-24(30-20)28(35)36/h1-17H,(H,33,34)(H,35,36).

What are the key properties of 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid?

6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 522.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11541672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).