2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine

C₄₃H₅₁N₃O₃ — CID 50942394

About 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine

2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine (PubChem CID 50942394) has the molecular formula C₄₃H₅₁N₃O₃ and a molecular weight of 657.90 g/mol. Its IUPAC name is 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine.

Molecular Properties

• Compound Name: 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
• PubChem CID: 50942394
• Molecular Formula: C₄₃H₅₁N₃O₃
• Molecular Weight: 657.90 g/mol
• Exact Mass: 657.39
• IUPAC Name: 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
• SMILES: C#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C)n3)n2)n1
• InChI: InChI=1S/C43H51N3O3/c1-8-12-14-16-18-20-26-47-40-28-34(10-3)44-36(30-40)22-24-38-32-42(49-43(5,6)7)33-39(46-38)25-23-37-31-41(29-35(11-4)45-37)48-27-21-19-17-15-13-9-2/h3-4,28-33H,8-9,12-21,26-27H2,1-2,5-7H3
• InChIKey: OEGHZRLGFHCTIV-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 66.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.90
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?

The IUPAC name of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine (CID 50942394) is 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine.

What is the SMILES notation for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?

The canonical SMILES for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine is C#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C)n3)n2)n1.

What is the InChIKey of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?

The InChIKey is OEGHZRLGFHCTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O3/c1-8-12-14-16-18-20-26-47-40-28-34(10-3)44-36(30-40)22-24-38-32-42(49-43(5,6)7)33-39(46-38)25-23-37-31-41(29-35(11-4)45-37)48-27-21-19-17-15-13-9-2/h3-4,28-33H,8-9,12-21,26-27H2,1-2,5-7H3.

What are the key properties of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?

2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine has a molecular weight of 657.90 g/mol, XLogP of 9.29, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine is sourced from PubChem (CID 50942394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50942394 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.