About 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene
1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene (PubChem CID 58942110) has the molecular formula C56H46O
and a molecular weight of 734.98 g/mol. Its IUPAC name is 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene.
Molecular Properties
| Compound Name | 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene |
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| PubChem CID | 58942110 |
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| Molecular Formula | C56H46O |
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| Molecular Weight | 734.98 g/mol |
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| Exact Mass | 734.35 |
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| IUPAC Name | 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene |
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| SMILES | Cc1ccc(C(=C(c2ccc(C)cc2)c2ccc(Oc3ccc(/C(=C(/c4ccccc4)c4ccc(C)cc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C56H46O/c1-39-15-23-45(24-16-39)53(43-11-7-5-8-12-43)54(44-13-9-6-10-14-44)49-31-35-51(36-32-49)57-52-37-33-50(34-38-52)56(48-29-21-42(4)22-30-48)55(46-25-17-40(2)18-26-46)47-27-19-41(3)20-28-47/h5-38H,1-4H3/b54-53- |
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| InChIKey | VDANELFPJOYOHZ-QOLNFUTBSA-N |
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| XLogP | 14.73 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 734.98 |
| LogP ≤ 5 | 14.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene?
The IUPAC name of 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene (CID 58942110) is 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene.
What is the SMILES notation for 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene?
The canonical SMILES for 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene is Cc1ccc(C(=C(c2ccc(C)cc2)c2ccc(Oc3ccc(/C(=C(/c4ccccc4)c4ccc(C)cc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene?
The InChIKey is VDANELFPJOYOHZ-QOLNFUTBSA-N. The full InChI is InChI=1S/C56H46O/c1-39-15-23-45(24-16-39)53(43-11-7-5-8-12-43)54(44-13-9-6-10-14-44)49-31-35-51(36-32-49)57-52-37-33-50(34-38-52)56(48-29-21-42(4)22-30-48)55(46-25-17-40(2)18-26-46)47-27-19-41(3)20-28-47/h5-38H,1-4H3/b54-53-.
What are the key properties of 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene?
1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene has a molecular weight of 734.98 g/mol, XLogP of 14.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene is sourced from PubChem (CID 58942110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).