About [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate
[4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 139745442) has the molecular formula C50H48N2O6S
and a molecular weight of 805.01 g/mol. Its IUPAC name is [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate.
Molecular Properties
| Compound Name | [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate |
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| PubChem CID | 139745442 |
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| Molecular Formula | C50H48N2O6S |
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| Molecular Weight | 805.01 g/mol |
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| Exact Mass | 804.32 |
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| IUPAC Name | [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate |
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| SMILES | CC(C)(C)Oc1cccc(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(OCc4ccccn4)c3)c2-c2cccc(OCc3ccccn3)c2)c1 |
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| InChI | InChI=1S/C50H48N2O6S/c1-49(2,3)38-22-24-44(25-23-38)59(53,54)58-46-27-26-45(35-14-11-21-43(30-35)57-50(4,5)6)47(36-15-12-19-41(31-36)55-33-39-17-7-9-28-51-39)48(46)37-16-13-20-42(32-37)56-34-40-18-8-10-29-52-40/h7-32H,33-34H2,1-6H3 |
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| InChIKey | HEAKMGNFVCNPNG-UHFFFAOYSA-N |
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| XLogP | 11.88 |
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| TPSA | 96.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 805.01 |
| LogP ≤ 5 | 11.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate (CID 139745442) is [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)Oc1cccc(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(OCc4ccccn4)c3)c2-c2cccc(OCc3ccccn3)c2)c1.
What is the InChIKey of [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is HEAKMGNFVCNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O6S/c1-49(2,3)38-22-24-44(25-23-38)59(53,54)58-46-27-26-45(35-14-11-21-43(30-35)57-50(4,5)6)47(36-15-12-19-41(31-36)55-33-39-17-7-9-28-51-39)48(46)37-16-13-20-42(32-37)56-34-40-18-8-10-29-52-40/h7-32H,33-34H2,1-6H3.
What are the key properties of [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate?
[4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 805.01 g/mol, XLogP of 11.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[3-(pyridin-2-ylmethoxy)phenyl]phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 139745442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).