2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine

C35H41I2N3O2 — CID 102347377

About 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine

2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine (PubChem CID 102347377) has the molecular formula C35H41I2N3O2 and a molecular weight of 789.54 g/mol. Its IUPAC name is 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine.

Molecular Properties

• Compound Name: 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
• PubChem CID: 102347377
• Molecular Formula: C35H41I2N3O2
• Molecular Weight: 789.54 g/mol
• Exact Mass: 789.13
• IUPAC Name: 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
• SMILES: CCCCCCCCOc1cc(I)nc(C#Cc2cncc(C#Cc3cc(OCCCCCCCC)cc(I)n3)c2)c1
• InChI: InChI=1S/C35H41I2N3O2/c1-3-5-7-9-11-13-19-41-32-22-30(39-34(36)24-32)17-15-28-21-29(27-38-26-28)16-18-31-23-33(25-35(37)40-31)42-20-14-12-10-8-6-4-2/h21-27H,3-14,19-20H2,1-2H3
• InChIKey: HLTGTKKEDVZBJT-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.54
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine?

The IUPAC name of 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine (CID 102347377) is 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine.

What is the SMILES notation for 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine?

The canonical SMILES for 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine is CCCCCCCCOc1cc(I)nc(C#Cc2cncc(C#Cc3cc(OCCCCCCCC)cc(I)n3)c2)c1.

What is the InChIKey of 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine?

The InChIKey is HLTGTKKEDVZBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41I2N3O2/c1-3-5-7-9-11-13-19-41-32-22-30(39-34(36)24-32)17-15-28-21-29(27-38-26-28)16-18-31-23-33(25-35(37)40-31)42-20-14-12-10-8-6-4-2/h21-27H,3-14,19-20H2,1-2H3.

What are the key properties of 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine?

2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine has a molecular weight of 789.54 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine is sourced from PubChem (CID 102347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).