About 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene
2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene (PubChem CID 54099253) has the molecular formula C64H46O2
and a molecular weight of 847.07 g/mol. Its IUPAC name is 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene.
Molecular Properties
| Compound Name | 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene |
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| PubChem CID | 54099253 |
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| Molecular Formula | C64H46O2 |
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| Molecular Weight | 847.07 g/mol |
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| Exact Mass | 846.35 |
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| IUPAC Name | 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene |
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| SMILES | C(=C(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccc(-c4ccccc4)cc3)c(Oc3ccccc3)c2)cc1Oc1ccccc1 |
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| InChI | InChI=1S/C64H46O2/c1-7-19-47(20-8-1)49-31-35-53(36-32-49)61(51-23-11-3-12-24-51)43-57-41-39-55(45-63(57)65-59-27-15-5-16-28-59)56-40-42-58(64(46-56)66-60-29-17-6-18-30-60)44-62(52-25-13-4-14-26-52)54-37-33-50(34-38-54)48-21-9-2-10-22-48/h1-46H |
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| InChIKey | MZJSGSYSFIUQOZ-UHFFFAOYSA-N |
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| XLogP | 17.45 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 847.07 |
| LogP ≤ 5 | 17.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene?
The IUPAC name of 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene (CID 54099253) is 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene.
What is the SMILES notation for 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene?
The canonical SMILES for 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene is C(=C(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccc(-c4ccccc4)cc3)c(Oc3ccccc3)c2)cc1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene?
The InChIKey is MZJSGSYSFIUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46O2/c1-7-19-47(20-8-1)49-31-35-53(36-32-49)61(51-23-11-3-12-24-51)43-57-41-39-55(45-63(57)65-59-27-15-5-16-28-59)56-40-42-58(64(46-56)66-60-29-17-6-18-30-60)44-62(52-25-13-4-14-26-52)54-37-33-50(34-38-54)48-21-9-2-10-22-48/h1-46H.
What are the key properties of 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene?
2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene has a molecular weight of 847.07 g/mol, XLogP of 17.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-4-[3-phenoxy-4-[2-phenyl-2-(4-phenylphenyl)ethenyl]phenyl]-1-[2-phenyl-2-(4-phenylphenyl)ethenyl]benzene is sourced from PubChem (CID 54099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).