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

C59H66F6O6S2 — CID 89484148

IUPAC2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene
SMILESCOCCOCCOc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OCCOCCOC)c(C)c5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1C
InChIInChI=1S/C59H66F6O6S2/c1-35-29-41(30-36(2)51(35)70-27-25-68-23-21-66-11)47-33-45(53(72-47)39-13-17-43(18-14-39)55(5,6)7)49-50(58(62,63)59(64,65)57(49,60)61)46-34-48(73-54(46)40-15-19-44(20-16-40)56(8,9)10)42-31-37(3)52(38(4)32-42)71-28-26-69-24-22-67-12/h13-20,29-34H,21-28H2,1-12H3
InChIKeyPXHBQNSKVXGFTB-UHFFFAOYSA-N
MW1049.29 g/mol
LogP16.22
Rot. Bonds20

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

2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene (PubChem CID 89484148) has the molecular formula C59H66F6O6S2 and a molecular weight of 1049.29 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene
PubChem CID89484148
Molecular FormulaC59H66F6O6S2
Molecular Weight1049.29 g/mol
Exact Mass1048.42
IUPAC Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene
SMILESCOCCOCCOc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OCCOCCOC)c(C)c5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1C
InChIInChI=1S/C59H66F6O6S2/c1-35-29-41(30-36(2)51(35)70-27-25-68-23-21-66-11)47-33-45(53(72-47)39-13-17-43(18-14-39)55(5,6)7)49-50(58(62,63)59(64,65)57(49,60)61)46-34-48(73-54(46)40-15-19-44(20-16-40)56(8,9)10)42-31-37(3)52(38(4)32-42)71-28-26-69-24-22-67-12/h13-20,29-34H,21-28H2,1-12H3
InChIKeyPXHBQNSKVXGFTB-UHFFFAOYSA-N
XLogP16.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.29
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene with MolForge

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Related Compounds

CID 91096420
CID 91096420
CID 102492787
CID 102492787
CID 102510234
CID 102510234
CID 129833535
CID 129833535
CID 139037859
CID 139037859
CID 101355264
CID 101355264
CID 10996052
CID 10996052
CID 20776475
CID 20776475
CID 21044690
CID 21044690
CID 21044695
CID 21044695
CID 21986409
CID 21986409
CID 22936148
CID 22936148

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene (CID 89484148) is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene is COCCOCCOc1c(C)cc(-c2cc(C3=C(c4cc(-c5cc(C)c(OCCOCCOC)c(C)c5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene?
The InChIKey is PXHBQNSKVXGFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66F6O6S2/c1-35-29-41(30-36(2)51(35)70-27-25-68-23-21-66-11)47-33-45(53(72-47)39-13-17-43(18-14-39)55(5,6)7)49-50(58(62,63)59(64,65)57(49,60)61)46-34-48(73-54(46)40-15-19-44(20-16-40)56(8,9)10)42-31-37(3)52(38(4)32-42)71-28-26-69-24-22-67-12/h13-20,29-34H,21-28H2,1-12H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene?
2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene has a molecular weight of 1049.29 g/mol, XLogP of 16.22, 20 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]thiophene is sourced from PubChem (CID 89484148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).