2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

C33H19N3O4 — CID 126729648

About 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729648) has the molecular formula C33H19N3O4 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 126729648
• Molecular Formula: C33H19N3O4
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc5c(ccc6ccccc65)c4)ccn3)n2)c1
• InChI: InChI=1S/C33H19N3O4/c37-32(38)24-12-14-35-29(17-24)31-19-25(33(39)40)18-30(36-31)28-16-21(11-13-34-28)6-5-20-7-10-27-23(15-20)9-8-22-3-1-2-4-26(22)27/h1-4,7-19H,(H,37,38)(H,39,40)
• InChIKey: QGNISMORJMTRFR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729648) is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc5c(ccc6ccccc65)c4)ccn3)n2)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is QGNISMORJMTRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3O4/c37-32(38)24-12-14-35-29(17-24)31-19-25(33(39)40)18-30(36-31)28-16-21(11-13-34-28)6-5-20-7-10-27-23(15-20)9-8-22-3-1-2-4-26(22)27/h1-4,7-19H,(H,37,38)(H,39,40).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 521.53 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).