2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride

C33H35ClN2 — CID 22990844

About 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride

2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride (PubChem CID 22990844) has the molecular formula C33H35ClN2 and a molecular weight of 495.11 g/mol. Its IUPAC name is 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride
• PubChem CID: 22990844
• Molecular Formula: C33H35ClN2
• Molecular Weight: 495.11 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride
• SMILES: Cl.N#CC(CCCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
• InChI: InChI=1S/C33H34N2.ClH/c34-25-30(26-11-3-1-4-12-26)15-5-2-10-22-35-23-20-29(21-24-35)33-31-16-8-6-13-27(31)18-19-28-14-7-9-17-32(28)33;/h1,3-4,6-9,11-14,16-19,30H,2,5,10,15,20-24H2;1H
• InChIKey: IBYVQXOKJCGIFC-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.11
LogP ≤ 5	8.36
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride?

The IUPAC name of 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride (CID 22990844) is 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride.

What is the SMILES notation for 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride?

The canonical SMILES for 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride is Cl.N#CC(CCCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.

What is the InChIKey of 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride?

The InChIKey is IBYVQXOKJCGIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2.ClH/c34-25-30(26-11-3-1-4-12-26)15-5-2-10-22-35-23-20-29(21-24-35)33-31-16-8-6-13-27(31)18-19-28-14-7-9-17-32(28)33;/h1,3-4,6-9,11-14,16-19,30H,2,5,10,15,20-24H2;1H.

What are the key properties of 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride?

2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride has a molecular weight of 495.11 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride is sourced from PubChem (CID 22990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).