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

C40H58S4 — CID 10818171

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

3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene (PubChem CID 10818171) has the molecular formula C40H58S4 and a molecular weight of 667.17 g/mol. Its IUPAC name is 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene.

Molecular Properties

• Compound Name: 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
• PubChem CID: 10818171
• Molecular Formula: C40H58S4
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.34
• IUPAC Name: 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
• SMILES: CCCCCCc1csc(-c2sc(-c3sc(-c4sccc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c1
• InChI: InChI=1S/C40H58S4/c1-5-9-13-17-21-31-27-35(42-30-31)39-33(23-19-15-11-7-3)29-37(44-39)40-34(24-20-16-12-8-4)28-36(43-40)38-32(25-26-41-38)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3
• InChIKey: QPZOCLSTDYNICB-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene (CID 10818171) is 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene.

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

The canonical SMILES for 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene is CCCCCCc1csc(-c2sc(-c3sc(-c4sccc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c1.

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

The InChIKey is QPZOCLSTDYNICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58S4/c1-5-9-13-17-21-31-27-35(42-30-31)39-33(23-19-15-11-7-3)29-37(44-39)40-34(24-20-16-12-8-4)28-36(43-40)38-32(25-26-41-38)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3.

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

3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene has a molecular weight of 667.17 g/mol, XLogP of 15.42, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene is sourced from PubChem (CID 10818171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).