About [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate
[6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 72736471) has the molecular formula C27H27F3N2O3S3
and a molecular weight of 580.72 g/mol. Its IUPAC name is [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate |
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| PubChem CID | 72736471 |
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| Molecular Formula | C27H27F3N2O3S3 |
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| Molecular Weight | 580.72 g/mol |
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| Exact Mass | 580.11 |
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| IUPAC Name | [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate |
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| SMILES | CCCCc1csc(-c2cccc(-c3sc(-c4cccc(OS(=O)(=O)C(F)(F)F)n4)cc3CCCC)n2)c1 |
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| InChI | InChI=1S/C27H27F3N2O3S3/c1-3-5-9-18-15-23(36-17-18)20-11-7-13-22(31-20)26-19(10-6-4-2)16-24(37-26)21-12-8-14-25(32-21)35-38(33,34)27(28,29)30/h7-8,11-17H,3-6,9-10H2,1-2H3 |
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| InChIKey | UWEIILPBFSIYHX-UHFFFAOYSA-N |
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| XLogP | 8.51 |
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| TPSA | 69.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.72 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate (CID 72736471) is [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate is CCCCc1csc(-c2cccc(-c3sc(-c4cccc(OS(=O)(=O)C(F)(F)F)n4)cc3CCCC)n2)c1.
What is the InChIKey of [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is UWEIILPBFSIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S3/c1-3-5-9-18-15-23(36-17-18)20-11-7-13-22(31-20)26-19(10-6-4-2)16-24(37-26)21-12-8-14-25(32-21)35-38(33,34)27(28,29)30/h7-8,11-17H,3-6,9-10H2,1-2H3.
What are the key properties of [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
[6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 580.72 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-butyl-5-[6-(4-butylthiophen-2-yl)-2-pyridinyl]thiophen-2-yl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 72736471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).