4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine

C46H28N6 — CID 10532429

About 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 10532429) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 10532429
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: C(C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
• InChI: InChI=1S/C46H28N6/c1(11-33-17-21-35(22-18-33)37-29-43(39-13-3-7-25-47-39)51-44(30-37)40-14-4-8-26-48-40)2-12-34-19-23-36(24-20-34)38-31-45(41-15-5-9-27-49-41)52-46(32-38)42-16-6-10-28-50-42/h3-10,13-32H
• InChIKey: UITMQHBPRNJUFR-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 10532429) is 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine is C(C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.

What is the InChIKey of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is UITMQHBPRNJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1(11-33-17-21-35(22-18-33)37-29-43(39-13-3-7-25-47-39)51-44(30-37)40-14-4-8-26-48-40)2-12-34-19-23-36(24-20-34)38-31-45(41-15-5-9-27-49-41)52-46(32-38)42-16-6-10-28-50-42/h3-10,13-32H.

What are the key properties of 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 664.77 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-diynyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 10532429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).