2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile

C37H40N2 — CID 170025532

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
• PubChem CID: 170025532
• Molecular Formula: C37H40N2
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.32
• IUPAC Name: 2-[(E)-2-[2-[(2-ethenylpiperidin-1-yl)methyl]-3-hept-6-ynyl-6-methylphenyl]ethenyl]-6-phenylbenzonitrile
• SMILES: C#CCCCCCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C#N)c1CN1CCCCC1C=C
• 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+
• InChIKey: YFJQJQCULXOVFH-OCOZRVBESA-N
• XLogP: 8.98
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).