About 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione
2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102109241) has the molecular formula C31H25N5O3S2
and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione |
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| PubChem CID | 102109241 |
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| Molecular Formula | C31H25N5O3S2 |
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| Molecular Weight | 579.71 g/mol |
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| Exact Mass | 579.14 |
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| IUPAC Name | 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione |
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| SMILES | O=C1c2cccc3cccc(c23)C(=O)N1CCOCc1cn(CCn2c(-c3cccs3)ccc2-c2cccs2)nn1 |
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| InChI | InChI=1S/C31H25N5O3S2/c37-30-23-7-1-5-21-6-2-8-24(29(21)23)31(38)36(30)15-16-39-20-22-19-34(33-32-22)13-14-35-25(27-9-3-17-40-27)11-12-26(35)28-10-4-18-41-28/h1-12,17-19H,13-16,20H2 |
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| InChIKey | AEGUGPCPSGUFNK-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 82.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.71 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione (CID 102109241) is 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCOCc1cn(CCn2c(-c3cccs3)ccc2-c2cccs2)nn1.
What is the InChIKey of 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AEGUGPCPSGUFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S2/c37-30-23-7-1-5-21-6-2-8-24(29(21)23)31(38)36(30)15-16-39-20-22-19-34(33-32-22)13-14-35-25(27-9-3-17-40-27)11-12-26(35)28-10-4-18-41-28/h1-12,17-19H,13-16,20H2.
What are the key properties of 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 579.71 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[2-(2,5-dithiophen-2-ylpyrrol-1-yl)ethyl]triazol-4-yl]methoxy]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102109241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).