3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene

C98H110S12 — CID 88975831

About 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene

3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene (PubChem CID 88975831) has the molecular formula C98H110S12 and a molecular weight of 1672.76 g/mol. Its IUPAC name is 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene.

Molecular Properties

• Compound Name: 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
• PubChem CID: 88975831
• Molecular Formula: C98H110S12
• Molecular Weight: 1672.76 g/mol
• Exact Mass: 1670.53
• IUPAC Name: 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
• SMILES: CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cc(C)cc(-c5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sc(-c9cc(CCCCCC)c(-c%10ccc(-c%11ccc(-c%12sc(-c%13ccccc%13)cc%12CCCCCC)s%11)s%10)s9)cc8CCCCCC)s7)s6)s5)c4)cc3CCCCCC)s2)s1
• InChI: InChI=1S/C98H110S12/c1-9-15-21-28-38-68-58-66(8)99-93(68)82-50-44-76(100-82)77-46-52-84(102-77)95-70(40-30-23-17-11-3)61-89(107-95)74-56-65(7)57-75(59-74)90-62-71(41-31-24-18-12-4)96(108-90)85-53-47-79(103-85)81-49-55-87(105-81)98-73(43-33-26-20-14-6)64-92(110-98)91-63-72(42-32-25-19-13-5)97(109-91)86-54-48-80(104-86)78-45-51-83(101-78)94-69(39-29-22-16-10-2)60-88(106-94)67-36-34-27-35-37-67/h27,34-37,44-64H,9-26,28-33,38-43H2,1-8H3
• InChIKey: KBUPBNFXAOJGNL-UHFFFAOYSA-N
• XLogP: 37.45
• TPSA: 0.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.76
LogP ≤ 5	37.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene?

The IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene (CID 88975831) is 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene.

What is the SMILES notation for 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene?

The canonical SMILES for 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene is CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cc(C)cc(-c5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sc(-c9cc(CCCCCC)c(-c%10ccc(-c%11ccc(-c%12sc(-c%13ccccc%13)cc%12CCCCCC)s%11)s%10)s9)cc8CCCCCC)s7)s6)s5)c4)cc3CCCCCC)s2)s1.

What is the InChIKey of 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene?

The InChIKey is KBUPBNFXAOJGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H110S12/c1-9-15-21-28-38-68-58-66(8)99-93(68)82-50-44-76(100-82)77-46-52-84(102-77)95-70(40-30-23-17-11-3)61-89(107-95)74-56-65(7)57-75(59-74)90-62-71(41-31-24-18-12-4)96(108-90)85-53-47-79(103-85)81-49-55-87(105-81)98-73(43-33-26-20-14-6)64-92(110-98)91-63-72(42-32-25-19-13-5)97(109-91)86-54-48-80(104-86)78-45-51-83(101-78)94-69(39-29-22-16-10-2)60-88(106-94)67-36-34-27-35-37-67/h27,34-37,44-64H,9-26,28-33,38-43H2,1-8H3.

What are the key properties of 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene?

3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene has a molecular weight of 1672.76 g/mol, XLogP of 37.45, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene is sourced from PubChem (CID 88975831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).