4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C88H88N6O2S2 — CID 102087880

About 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102087880) has the molecular formula C88H88N6O2S2 and a molecular weight of 1325.85 g/mol. Its IUPAC name is 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102087880
• Molecular Formula: C88H88N6O2S2
• Molecular Weight: 1325.85 g/mol
• Exact Mass: 1324.64
• IUPAC Name: 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: CCCCCCCCCCCCOc1cc(C#Cc2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)s2)c(OCCCCCCCCCCCC)cc1C#Cc1ccc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)s1
• InChI: InChI=1S/C88H88N6O2S2/c1-3-5-7-9-11-13-15-17-19-29-59-95-87-65-72(46-50-78-54-52-76(98-78)48-40-68-37-43-70(44-38-68)74-63-85(81-33-23-27-57-91-81)94-86(64-74)82-34-24-28-58-92-82)88(96-60-30-20-18-16-14-12-10-8-6-4-2)66-71(87)45-49-77-53-51-75(97-77)47-39-67-35-41-69(42-36-67)73-61-83(79-31-21-25-55-89-79)93-84(62-73)80-32-22-26-56-90-80/h21-28,31-44,47-48,51-58,61-66H,3-20,29-30,59-60H2,1-2H3/b47-39+,48-40+
• InChIKey: IZTSLFBFHPBBHN-AOMVDHELSA-N
• XLogP: 23.92
• TPSA: 95.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.85
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102087880) is 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCOc1cc(C#Cc2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)s2)c(OCCCCCCCCCCCC)cc1C#Cc1ccc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)s1.

What is the InChIKey of 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is IZTSLFBFHPBBHN-AOMVDHELSA-N. The full InChI is InChI=1S/C88H88N6O2S2/c1-3-5-7-9-11-13-15-17-19-29-59-95-87-65-72(46-50-78-54-52-76(98-78)48-40-68-37-43-70(44-38-68)74-63-85(81-33-23-27-57-91-81)94-86(64-74)82-34-24-28-58-92-82)88(96-60-30-20-18-16-14-12-10-8-6-4-2)66-71(87)45-49-77-53-51-75(97-77)47-39-67-35-41-69(42-36-67)73-61-83(79-31-21-25-55-89-79)93-84(62-73)80-32-22-26-56-90-80/h21-28,31-44,47-48,51-58,61-66H,3-20,29-30,59-60H2,1-2H3/b47-39+,48-40+.

What are the key properties of 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 1325.85 g/mol, XLogP of 23.92, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102087880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).