About 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile
2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 170025532) has the molecular formula C37H40N2
and a molecular weight of 512.74 g/mol. Its IUPAC name is 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile.
Molecular Properties
| Compound Name | 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile |
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| PubChem CID | 170025532 |
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| Molecular Formula | C37H40N2 |
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| Molecular Weight | 512.74 g/mol |
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| Exact Mass | 512.32 |
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| IUPAC Name | 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile |
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| SMILES | C#CCCCCCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1CN1CCCCC1C=C |
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| InChI | InChI=1S/C37H40N2/c1-4-6-7-8-10-18-32-23-22-29(3)34(37(32)28-39-26-14-13-20-33(39)5-2)25-24-31-19-15-21-35(36(31)27-38)30-16-11-9-12-17-30/h1,5,9,11-12,15-17,19,21-25,33H,2,6-8,10,13-14,18,20,26,28H2,3H3/b25-24+ |
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| InChIKey | YFJQJQCULXOVFH-OCOZRVBESA-N |
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| XLogP | 8.98 |
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| TPSA | 27.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.74 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile (CID 170025532) is 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile is C#CCCCCCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1CN1CCCCC1C=C.
What is the InChIKey of 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is YFJQJQCULXOVFH-OCOZRVBESA-N. The full InChI is InChI=1S/C37H40N2/c1-4-6-7-8-10-18-32-23-22-29(3)34(37(32)28-39-26-14-13-20-33(39)5-2)25-24-31-19-15-21-35(36(31)27-38)30-16-11-9-12-17-30/h1,5,9,11-12,15-17,19,21-25,33H,2,6-8,10,13-14,18,20,26,28H2,3H3/b25-24+.
What are the key properties of 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 512.74 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170025532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).