3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene

C59H42F6O2S2 — CID 123942103

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene (PubChem CID 123942103) has the molecular formula C59H42F6O2S2 and a molecular weight of 961.11 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene.

Molecular Properties

• Compound Name: 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene
• PubChem CID: 123942103
• Molecular Formula: C59H42F6O2S2
• Molecular Weight: 961.11 g/mol
• Exact Mass: 960.25
• IUPAC Name: 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene
• SMILES: COc1ccc(-c2sc(-c3ccc(C=CC=Cc4ccccc4)cc3)cc2C2=C(c3cc(-c4ccc(C=CC=Cc5ccccc5)cc4)sc3-c3ccc(OC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
• InChI: InChI=1S/C59H42F6O2S2/c1-66-47-33-29-45(30-34-47)55-49(37-51(68-55)43-25-21-41(22-26-43)19-11-9-17-39-13-5-3-6-14-39)53-54(58(62,63)59(64,65)57(53,60)61)50-38-52(69-56(50)46-31-35-48(67-2)36-32-46)44-27-23-42(24-28-44)20-12-10-18-40-15-7-4-8-16-40/h3-38H,1-2H3
• InChIKey: FFNZRFHRWUNEML-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.11
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene?

The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene (CID 123942103) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene.

What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene?

The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene is COc1ccc(-c2sc(-c3ccc(C=CC=Cc4ccccc4)cc3)cc2C2=C(c3cc(-c4ccc(C=CC=Cc5ccccc5)cc4)sc3-c3ccc(OC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.

What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene?

The InChIKey is FFNZRFHRWUNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42F6O2S2/c1-66-47-33-29-45(30-34-47)55-49(37-51(68-55)43-25-21-41(22-26-43)19-11-9-17-39-13-5-3-6-14-39)53-54(58(62,63)59(64,65)57(53,60)61)50-38-52(69-56(50)46-31-35-48(67-2)36-32-46)44-27-23-42(24-28-44)20-12-10-18-40-15-7-4-8-16-40/h3-38H,1-2H3.

What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene?

3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene has a molecular weight of 961.11 g/mol, XLogP of 17.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene is sourced from PubChem (CID 123942103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).