About 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde
2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde (PubChem CID 172878726) has the molecular formula C54H36O8
and a molecular weight of 812.87 g/mol. Its IUPAC name is 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde.
Molecular Properties
| Compound Name | 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde |
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| PubChem CID | 172878726 |
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| Molecular Formula | C54H36O8 |
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| Molecular Weight | 812.87 g/mol |
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| Exact Mass | 812.24 |
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| IUPAC Name | 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde |
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| SMILES | O=Cc1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(C=O)c(O)c4)cc3)c3ccc(-c4ccc(C=O)c(O)c4)cc3)c3ccc(-c4ccc(C=O)c(O)c4)cc3)cc2)cc1O |
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| InChI | InChI=1S/C54H36O8/c55-29-45-21-17-41(25-49(45)59)33-1-9-37(10-2-33)53(38-11-3-34(4-12-38)42-18-22-46(30-56)50(60)26-42)54(39-13-5-35(6-14-39)43-19-23-47(31-57)51(61)27-43)40-15-7-36(8-16-40)44-20-24-48(32-58)52(62)28-44/h1-32,59-62H |
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| InChIKey | VBQIAVJUZGEUGS-UHFFFAOYSA-N |
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| XLogP | 11.43 |
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| TPSA | 149.20 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 812.87 |
| LogP ≤ 5 | 11.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde?
The IUPAC name of 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde (CID 172878726) is 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(C=O)c(O)c4)cc3)c3ccc(-c4ccc(C=O)c(O)c4)cc3)c3ccc(-c4ccc(C=O)c(O)c4)cc3)cc2)cc1O.
What is the InChIKey of 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde?
The InChIKey is VBQIAVJUZGEUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36O8/c55-29-45-21-17-41(25-49(45)59)33-1-9-37(10-2-33)53(38-11-3-34(4-12-38)42-18-22-46(30-56)50(60)26-42)54(39-13-5-35(6-14-39)43-19-23-47(31-57)51(61)27-43)40-15-7-36(8-16-40)44-20-24-48(32-58)52(62)28-44/h1-32,59-62H.
What are the key properties of 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde?
2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde has a molecular weight of 812.87 g/mol, XLogP of 11.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[4-[1,2,2-tris[4-(4-formyl-3-hydroxyphenyl)phenyl]ethenyl]phenyl]benzaldehyde is sourced from PubChem (CID 172878726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).