About 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine (PubChem CID 25198629) has the molecular formula C48H36N2O2
and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine |
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| PubChem CID | 25198629 |
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| Molecular Formula | C48H36N2O2 |
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| Molecular Weight | 672.83 g/mol |
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| Exact Mass | 672.28 |
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| IUPAC Name | 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine |
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| SMILES | C(#Cc1ccccc1C#Cc1ccccn1)c1ccc(OCCCCCCOc2ccc(C#Cc3ccccc3C#Cc3ccccn3)cc2)cc1 |
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| InChI | InChI=1S/C48H36N2O2/c1(11-37-51-47-31-21-39(22-32-47)19-25-41-13-3-5-15-43(41)27-29-45-17-7-9-35-49-45)2-12-38-52-48-33-23-40(24-34-48)20-26-42-14-4-6-16-44(42)28-30-46-18-8-10-36-50-46/h3-10,13-18,21-24,31-36H,1-2,11-12,37-38H2 |
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| InChIKey | QLJOBUPSRHZKBS-UHFFFAOYSA-N |
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| XLogP | 9.09 |
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| TPSA | 44.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.83 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine?
The IUPAC name of 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine (CID 25198629) is 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine is C(#Cc1ccccc1C#Cc1ccccn1)c1ccc(OCCCCCCOc2ccc(C#Cc3ccccc3C#Cc3ccccn3)cc2)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine?
The InChIKey is QLJOBUPSRHZKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2/c1(11-37-51-47-31-21-39(22-32-47)19-25-41-13-3-5-15-43(41)27-29-45-17-7-9-35-49-45)2-12-38-52-48-33-23-40(24-34-48)20-26-42-14-4-6-16-44(42)28-30-46-18-8-10-36-50-46/h3-10,13-18,21-24,31-36H,1-2,11-12,37-38H2.
What are the key properties of 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine?
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine has a molecular weight of 672.83 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[6-[4-[2-[2-(2-pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 25198629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).