4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine

C52H32N6 — CID 102407209

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

4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102407209) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102407209
• Molecular Formula: C52H32N6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.27
• IUPAC Name: 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: C(#Cc1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1)c1ccc(C#Cc2cccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc1
• InChI: InChI=1S/C52H32N6/c1-5-27-53-45(15-1)49-33-43(34-50(57-49)46-16-2-6-28-54-46)41-13-9-11-39(31-41)25-23-37-19-21-38(22-20-37)24-26-40-12-10-14-42(32-40)44-35-51(47-17-3-7-29-55-47)58-52(36-44)48-18-4-8-30-56-48/h1-22,27-36H
• InChIKey: KBYMXHSDVFZEPK-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	10.86
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-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102407209) is 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine.

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

The canonical SMILES for 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is C(#Cc1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1)c1ccc(C#Cc2cccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc1.

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

The InChIKey is KBYMXHSDVFZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-5-27-53-45(15-1)49-33-43(34-50(57-49)46-16-2-6-28-54-46)41-13-9-11-39(31-41)25-23-37-19-21-38(22-20-37)24-26-40-12-10-14-42(32-40)44-35-51(47-17-3-7-29-55-47)58-52(36-44)48-18-4-8-30-56-48/h1-22,27-36H.

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

4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 740.87 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-[2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102407209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).