About 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59812052) has the molecular formula C43H32N4O3S
and a molecular weight of 684.82 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59812052 |
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| Molecular Formula | C43H32N4O3S |
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| Molecular Weight | 684.82 g/mol |
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| Exact Mass | 684.22 |
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| IUPAC Name | 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| SMILES | c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1 |
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| InChI | InChI=1S/C43H32N4O3S/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36,37-17-9-3-10-18-37)47-29-34(28-45-47)40-30-46(49-50-51-38-19-11-4-12-20-38)42-39(40)26-33(27-44-42)31-21-22-41-32(25-31)23-24-48-41/h1-22,25-30H,23-24H2 |
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| InChIKey | BFVJHSDJSYMQQA-UHFFFAOYSA-N |
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| XLogP | 9.41 |
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| TPSA | 63.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 684.82 |
| LogP ≤ 5 | 9.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59812052) is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BFVJHSDJSYMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4O3S/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36,37-17-9-3-10-18-37)47-29-34(28-45-47)40-30-46(49-50-51-38-19-11-4-12-20-38)42-39(40)26-33(27-44-42)31-21-22-41-32(25-31)23-24-48-41/h1-22,25-30H,23-24H2.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 684.82 g/mol, XLogP of 9.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).