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

C31H33ClN2 — CID 18794168

IUPAC2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride
SMILESCl.N#CC(c1ccccc1)C1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H32N2.ClH/c32-23-31(24-9-2-1-3-10-24)27-18-21-33(22-19-27)20-8-15-30-28-13-6-4-11-25(28)16-17-26-12-5-7-14-29(26)30;/h1-7,9-15,27,31H,8,16-22H2;1H
InChIKeyQELBVRVOXVQOQW-UHFFFAOYSA-N
MW469.07 g/mol
LogP7.05
Rot. Bonds5

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

2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride (PubChem CID 18794168) has the molecular formula C31H33ClN2 and a molecular weight of 469.07 g/mol. Its IUPAC name is 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride
PubChem CID18794168
Molecular FormulaC31H33ClN2
Molecular Weight469.07 g/mol
Exact Mass468.23
IUPAC Name2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride
SMILESCl.N#CC(c1ccccc1)C1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H32N2.ClH/c32-23-31(24-9-2-1-3-10-24)27-18-21-33(22-19-27)20-8-15-30-28-13-6-4-11-25(28)16-17-26-12-5-7-14-29(26)30;/h1-7,9-15,27,31H,8,16-22H2;1H
InChIKeyQELBVRVOXVQOQW-UHFFFAOYSA-N
XLogP7.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.07
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride?
The IUPAC name of 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride (CID 18794168) is 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride is Cl.N#CC(c1ccccc1)C1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride?
The InChIKey is QELBVRVOXVQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2.ClH/c32-23-31(24-9-2-1-3-10-24)27-18-21-33(22-19-27)20-8-15-30-28-13-6-4-11-25(28)16-17-26-12-5-7-14-29(26)30;/h1-7,9-15,27,31H,8,16-22H2;1H.
What are the key properties of 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride?
2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride has a molecular weight of 469.07 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 18794168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).