3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol

C47H46F6O4S4 — CID 89484111

About 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol

3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol (PubChem CID 89484111) has the molecular formula C47H46F6O4S4 and a molecular weight of 917.14 g/mol. Its IUPAC name is 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol
• PubChem CID: 89484111
• Molecular Formula: C47H46F6O4S4
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.22
• IUPAC Name: 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol
• SMILES: CC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4cccc(OCCCO)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cccc(OCCCO)c3)s2)s1
• InChI: InChI=1S/C47H46F6O4S4/c1-43(2,3)37-17-15-33(58-37)35-25-31(41(60-35)27-11-7-13-29(23-27)56-21-9-19-54)39-40(46(50,51)47(52,53)45(39,48)49)32-26-36(34-16-18-38(59-34)44(4,5)6)61-42(32)28-12-8-14-30(24-28)57-22-10-20-55/h7-8,11-18,23-26,54-55H,9-10,19-22H2,1-6H3
• InChIKey: BJNNTGCSHFYLQZ-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol?

The IUPAC name of 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol (CID 89484111) is 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol is CC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)s5)sc4-c4cccc(OCCCO)c4)C(F)(F)C(F)(F)C3(F)F)c(-c3cccc(OCCCO)c3)s2)s1.

What is the InChIKey of 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol?

The InChIKey is BJNNTGCSHFYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F6O4S4/c1-43(2,3)37-17-15-33(58-37)35-25-31(41(60-35)27-11-7-13-29(23-27)56-21-9-19-54)39-40(46(50,51)47(52,53)45(39,48)49)32-26-36(34-16-18-38(59-34)44(4,5)6)61-42(32)28-12-8-14-30(24-28)57-22-10-20-55/h7-8,11-18,23-26,54-55H,9-10,19-22H2,1-6H3.

What are the key properties of 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol?

3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol has a molecular weight of 917.14 g/mol, XLogP of 14.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[3-(3-hydroxypropoxy)phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 89484111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).