2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile

C32H32N2 — CID 22990782

About 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile

2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile (PubChem CID 22990782) has the molecular formula C32H32N2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile.

Molecular Properties

• Compound Name: 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile
• PubChem CID: 22990782
• Molecular Formula: C32H32N2
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.26
• IUPAC Name: 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile
• SMILES: N#CC(CCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
• InChI: InChI=1S/C32H32N2/c33-24-29(25-10-2-1-3-11-25)14-8-9-21-34-22-19-28(20-23-34)32-30-15-6-4-12-26(30)17-18-27-13-5-7-16-31(27)32/h1-7,10-13,15-18,29H,8-9,14,19-23H2
• InChIKey: NCGLMQISDLERJL-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	7.55
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-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile?

The IUPAC name of 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile (CID 22990782) is 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile.

What is the SMILES notation for 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile?

The canonical SMILES for 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile is N#CC(CCCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.

What is the InChIKey of 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile?

The InChIKey is NCGLMQISDLERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2/c33-24-29(25-10-2-1-3-11-25)14-8-9-21-34-22-19-28(20-23-34)32-30-15-6-4-12-26(30)17-18-27-13-5-7-16-31(27)32/h1-7,10-13,15-18,29H,8-9,14,19-23H2.

What are the key properties of 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile?

2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile has a molecular weight of 444.62 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanenitrile is sourced from PubChem (CID 22990782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).