1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene

C79H76 — CID 171726145

About 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene

1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene (PubChem CID 171726145) has the molecular formula C79H76 and a molecular weight of 1025.48 g/mol. Its IUPAC name is 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene.

Molecular Properties

• Compound Name: 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene
• PubChem CID: 171726145
• Molecular Formula: C79H76
• Molecular Weight: 1025.48 g/mol
• Exact Mass: 1024.59
• IUPAC Name: 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene
• SMILES: C=CC(CCC/C=C/CCC(CCC(CC)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1)CCC(CCC(C)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1
• InChI: InChI=1S/C79H76/c1-4-56(30-32-63(60-22-15-10-16-23-60)31-29-55(3)58-34-39-64(40-35-58)72-51-47-70-45-43-66-25-17-27-68-49-53-74(72)78(70)76(66)68)19-11-7-6-8-12-24-61(59-20-13-9-14-21-59)36-33-57(5-2)62-37-41-65(42-38-62)73-52-48-71-46-44-67-26-18-28-69-50-54-75(73)79(71)77(67)69/h4,6,8-10,13-18,20-23,25-28,34-35,37-57,61,63H,1,5,7,11-12,19,24,29-33,36H2,2-3H3/b8-6+
• InChIKey: XELGAKUDHLDRKA-SOFGYWHQSA-N
• XLogP: 23.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.48
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene?

The IUPAC name of 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene (CID 171726145) is 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene.

What is the SMILES notation for 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene?

The canonical SMILES for 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene is C=CC(CCC/C=C/CCC(CCC(CC)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1)CCC(CCC(C)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1.

What is the InChIKey of 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene?

The InChIKey is XELGAKUDHLDRKA-SOFGYWHQSA-N. The full InChI is InChI=1S/C79H76/c1-4-56(30-32-63(60-22-15-10-16-23-60)31-29-55(3)58-34-39-64(40-35-58)72-51-47-70-45-43-66-25-17-27-68-49-53-74(72)78(70)76(66)68)19-11-7-6-8-12-24-61(59-20-13-9-14-21-59)36-33-57(5-2)62-37-41-65(42-38-62)73-52-48-71-46-44-67-26-18-28-69-50-54-75(73)79(71)77(67)69/h4,6,8-10,13-18,20-23,25-28,34-35,37-57,61,63H,1,5,7,11-12,19,24,29-33,36H2,2-3H3/b8-6+.

What are the key properties of 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene?

1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene has a molecular weight of 1025.48 g/mol, XLogP of 23.33, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-8-ethenyl-5,16-diphenyl-19-(4-pyren-1-ylphenyl)henicos-12-en-2-yl]phenyl]pyrene is sourced from PubChem (CID 171726145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).