2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene

C52H64F2S4 — CID 58090528

About 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene

2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene (PubChem CID 58090528) has the molecular formula C52H64F2S4 and a molecular weight of 855.35 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene.

Molecular Properties

• Compound Name: 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
• PubChem CID: 58090528
• Molecular Formula: C52H64F2S4
• Molecular Weight: 855.35 g/mol
• Exact Mass: 854.39
• IUPAC Name: 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
• SMILES: CCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5cccc(F)c5)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1-c1cccc(F)c1
• InChI: InChI=1S/C52H64F2S4/c1-5-9-13-17-23-39-34-46(56-49(39)38-28-22-30-44(54)32-38)51-41(25-19-15-11-7-3)36-48(58-51)52-42(26-20-16-12-8-4)35-47(57-52)50-40(24-18-14-10-6-2)33-45(55-50)37-27-21-29-43(53)31-37/h21-22,27-36H,5-20,23-26H2,1-4H3
• InChIKey: IFPVDUKUJIRBFB-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.35
LogP ≤ 5	19.04
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 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene?

The IUPAC name of 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene (CID 58090528) is 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene.

What is the SMILES notation for 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene?

The canonical SMILES for 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene is CCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5cccc(F)c5)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1-c1cccc(F)c1.

What is the InChIKey of 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene?

The InChIKey is IFPVDUKUJIRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64F2S4/c1-5-9-13-17-23-39-34-46(56-49(39)38-28-22-30-44(54)32-38)51-41(25-19-15-11-7-3)36-48(58-51)52-42(26-20-16-12-8-4)35-47(57-52)50-40(24-18-14-10-6-2)33-45(55-50)37-27-21-29-43(53)31-37/h21-22,27-36H,5-20,23-26H2,1-4H3.

What are the key properties of 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene?

2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene has a molecular weight of 855.35 g/mol, XLogP of 19.04, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene is sourced from PubChem (CID 58090528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).