About 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene
9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene (PubChem CID 162506197) has the molecular formula C56H56
and a molecular weight of 729.06 g/mol. Its IUPAC name is 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene.
Molecular Properties
| Compound Name | 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene |
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| PubChem CID | 162506197 |
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| Molecular Formula | C56H56 |
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| Molecular Weight | 729.06 g/mol |
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| Exact Mass | 728.44 |
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| IUPAC Name | 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene |
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| SMILES | C=CC(CCCC)CCC(CCC(C)c1ccc(-c2ccc(/C=C/c3c4ccccc4c(/C=C/c4ccccc4)c4ccccc34)cc2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C56H56/c1-4-6-17-43(5-2)27-33-48(47-20-11-8-12-21-47)32-26-42(3)46-36-38-50(39-37-46)49-34-28-45(29-35-49)31-41-56-53-24-15-13-22-51(53)55(52-23-14-16-25-54(52)56)40-30-44-18-9-7-10-19-44/h5,7-16,18-25,28-31,34-43,48H,2,4,6,17,26-27,32-33H2,1,3H3/b40-30+,41-31+ |
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| InChIKey | KVFUVROHCWWWLA-WHMJTVOWSA-N |
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| XLogP | 16.44 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 729.06 |
| LogP ≤ 5 | 16.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene?
The IUPAC name of 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene (CID 162506197) is 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene.
What is the SMILES notation for 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene?
The canonical SMILES for 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene is C=CC(CCCC)CCC(CCC(C)c1ccc(-c2ccc(/C=C/c3c4ccccc4c(/C=C/c4ccccc4)c4ccccc34)cc2)cc1)c1ccccc1.
What is the InChIKey of 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene?
The InChIKey is KVFUVROHCWWWLA-WHMJTVOWSA-N. The full InChI is InChI=1S/C56H56/c1-4-6-17-43(5-2)27-33-48(47-20-11-8-12-21-47)32-26-42(3)46-36-38-50(39-37-46)49-34-28-45(29-35-49)31-41-56-53-24-15-13-22-51(53)55(52-23-14-16-25-54(52)56)40-30-44-18-9-7-10-19-44/h5,7-16,18-25,28-31,34-43,48H,2,4,6,17,26-27,32-33H2,1,3H3/b40-30+,41-31+.
What are the key properties of 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene?
9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene has a molecular weight of 729.06 g/mol, XLogP of 16.44, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-[4-[4-(8-ethenyl-5-phenyldodecan-2-yl)phenyl]phenyl]ethenyl]-10-[(E)-2-phenylethenyl]anthracene is sourced from PubChem (CID 162506197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).