About 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol
4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol (PubChem CID 176827856) has the molecular formula C76H50O4S
and a molecular weight of 1059.30 g/mol. Its IUPAC name is 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol.
Molecular Properties
| Compound Name | 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol |
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| PubChem CID | 176827856 |
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| Molecular Formula | C76H50O4S |
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| Molecular Weight | 1059.30 g/mol |
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| Exact Mass | 1058.34 |
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| IUPAC Name | 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol |
|---|
| SMILES | O=S(=O)(c1cc(-c2ccc(-c3ccccc3)c3ccccc23)c(O)c(-c2ccc(-c3ccccc3)c3ccccc23)c1)c1cc(-c2ccc(-c3ccccc3)c3ccccc23)c(O)c(-c2ccc(-c3ccccc3)c3ccccc23)c1 |
|---|
| InChI | InChI=1S/C76H50O4S/c77-75-71(67-41-37-55(49-21-5-1-6-22-49)59-29-13-17-33-63(59)67)45-53(46-72(75)68-42-38-56(50-23-7-2-8-24-50)60-30-14-18-34-64(60)68)81(79,80)54-47-73(69-43-39-57(51-25-9-3-10-26-51)61-31-15-19-35-65(61)69)76(78)74(48-54)70-44-40-58(52-27-11-4-12-28-52)62-32-16-20-36-66(62)70/h1-48,77-78H |
|---|
| InChIKey | AXOYJOZEYWJQRW-UHFFFAOYSA-N |
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| XLogP | 19.88 |
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| TPSA | 74.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 81 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1059.30 |
| LogP ≤ 5 | 19.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol?
The IUPAC name of 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol (CID 176827856) is 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol.
What is the SMILES notation for 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol?
The canonical SMILES for 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol is O=S(=O)(c1cc(-c2ccc(-c3ccccc3)c3ccccc23)c(O)c(-c2ccc(-c3ccccc3)c3ccccc23)c1)c1cc(-c2ccc(-c3ccccc3)c3ccccc23)c(O)c(-c2ccc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol?
The InChIKey is AXOYJOZEYWJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50O4S/c77-75-71(67-41-37-55(49-21-5-1-6-22-49)59-29-13-17-33-63(59)67)45-53(46-72(75)68-42-38-56(50-23-7-2-8-24-50)60-30-14-18-34-64(60)68)81(79,80)54-47-73(69-43-39-57(51-25-9-3-10-26-51)61-31-15-19-35-65(61)69)76(78)74(48-54)70-44-40-58(52-27-11-4-12-28-52)62-32-16-20-36-66(62)70/h1-48,77-78H.
What are the key properties of 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol?
4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol has a molecular weight of 1059.30 g/mol, XLogP of 19.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol is sourced from PubChem (CID 176827856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).