2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene

C59H66F6O8S2 — CID 90397614

IUPAC2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene
SMILESCOCCOCCOCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCOCCOCCOC)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C59H66F6O8S2/c1-55(2,3)43-17-9-41(10-18-43)53-47(37-49(74-53)39-13-21-45(22-14-39)72-35-33-70-31-29-68-27-25-66-7)51-52(58(62,63)59(64,65)57(51,60)61)48-38-50(75-54(48)42-11-19-44(20-12-42)56(4,5)6)40-15-23-46(24-16-40)73-36-34-71-32-30-69-28-26-67-8/h9-24,37-38H,25-36H2,1-8H3
InChIKeyGMSMDAFBYAEKFU-UHFFFAOYSA-N
MW1081.29 g/mol
LogP15.02
Rot. Bonds26

About 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene

2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene (PubChem CID 90397614) has the molecular formula C59H66F6O8S2 and a molecular weight of 1081.29 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene
PubChem CID90397614
Molecular FormulaC59H66F6O8S2
Molecular Weight1081.29 g/mol
Exact Mass1080.41
IUPAC Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene
SMILESCOCCOCCOCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCOCCOCCOC)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C59H66F6O8S2/c1-55(2,3)43-17-9-41(10-18-43)53-47(37-49(74-53)39-13-21-45(22-14-39)72-35-33-70-31-29-68-27-25-66-7)51-52(58(62,63)59(64,65)57(51,60)61)48-38-50(75-54(48)42-11-19-44(20-12-42)56(4,5)6)40-15-23-46(24-16-40)73-36-34-71-32-30-69-28-26-67-8/h9-24,37-38H,25-36H2,1-8H3
InChIKeyGMSMDAFBYAEKFU-UHFFFAOYSA-N
XLogP15.02
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.29
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene (CID 90397614) is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene is COCCOCCOCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCOCCOCCOC)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene?
The InChIKey is GMSMDAFBYAEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66F6O8S2/c1-55(2,3)43-17-9-41(10-18-43)53-47(37-49(74-53)39-13-21-45(22-14-39)72-35-33-70-31-29-68-27-25-66-7)51-52(58(62,63)59(64,65)57(51,60)61)48-38-50(75-54(48)42-11-19-44(20-12-42)56(4,5)6)40-15-23-46(24-16-40)73-36-34-71-32-30-69-28-26-67-8/h9-24,37-38H,25-36H2,1-8H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene?
2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene has a molecular weight of 1081.29 g/mol, XLogP of 15.02, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]thiophene is sourced from PubChem (CID 90397614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).