3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

C66H70S8 — CID 59288557

About 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 59288557) has the molecular formula C66H70S8 and a molecular weight of 1119.82 g/mol. Its IUPAC name is 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
• PubChem CID: 59288557
• Molecular Formula: C66H70S8
• Molecular Weight: 1119.82 g/mol
• Exact Mass: 1118.32
• IUPAC Name: 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
• SMILES: CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C#Cc4ccc(C#Cc5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)s5)cc4)cc3CCCCCC)s2)s1
• InChI: InChI=1S/C66H70S8/c1-5-9-13-17-21-49-41-43-67-63(49)59-37-33-55(71-59)57-35-39-61(73-57)65-51(23-19-15-11-7-3)45-53(69-65)31-29-47-25-27-48(28-26-47)30-32-54-46-52(24-20-16-12-8-4)66(70-54)62-40-36-58(74-62)56-34-38-60(72-56)64-50(42-44-68-64)22-18-14-10-6-2/h25-28,33-46H,5-24H2,1-4H3
• InChIKey: PWUSECBMXSQLTH-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.82
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?

The IUPAC name of 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (CID 59288557) is 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.

What is the SMILES notation for 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?

The canonical SMILES for 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C#Cc4ccc(C#Cc5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)s5)cc4)cc3CCCCCC)s2)s1.

What is the InChIKey of 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?

The InChIKey is PWUSECBMXSQLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70S8/c1-5-9-13-17-21-49-41-43-67-63(49)59-37-33-55(71-59)57-35-39-61(73-57)65-51(23-19-15-11-7-3)45-53(69-65)31-29-47-25-27-48(28-26-47)30-32-54-46-52(24-20-16-12-8-4)66(70-54)62-40-36-58(74-62)56-34-38-60(72-56)64-50(42-44-68-64)22-18-14-10-6-2/h25-28,33-46H,5-24H2,1-4H3.

What are the key properties of 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?

3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 1119.82 g/mol, XLogP of 23.47, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 59288557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).