3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene

C43H50F6O2S2 — CID 102510234

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene
SMILESCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C43H50F6O2S2/c1-5-7-9-11-13-15-25-50-33-21-17-31(18-22-33)37-27-35(29(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)36-28-38(53-30(36)4)32-19-23-34(24-20-32)51-26-16-14-12-10-8-6-2/h17-24,27-28H,5-16,25-26H2,1-4H3
InChIKeyFUIYDYANCKOQLE-UHFFFAOYSA-N
MW776.99 g/mol
LogP15.07
Rot. Bonds20

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene (PubChem CID 102510234) has the molecular formula C43H50F6O2S2 and a molecular weight of 776.99 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene
PubChem CID102510234
Molecular FormulaC43H50F6O2S2
Molecular Weight776.99 g/mol
Exact Mass776.32
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene
SMILESCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C43H50F6O2S2/c1-5-7-9-11-13-15-25-50-33-21-17-31(18-22-33)37-27-35(29(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)36-28-38(53-30(36)4)32-19-23-34(24-20-32)51-26-16-14-12-10-8-6-2/h17-24,27-28H,5-16,25-26H2,1-4H3
InChIKeyFUIYDYANCKOQLE-UHFFFAOYSA-N
XLogP15.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene (CID 102510234) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene is CCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene?
The InChIKey is FUIYDYANCKOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F6O2S2/c1-5-7-9-11-13-15-25-50-33-21-17-31(18-22-33)37-27-35(29(3)52-37)39-40(42(46,47)43(48,49)41(39,44)45)36-28-38(53-30(36)4)32-19-23-34(24-20-32)51-26-16-14-12-10-8-6-2/h17-24,27-28H,5-16,25-26H2,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene has a molecular weight of 776.99 g/mol, XLogP of 15.07, 20 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-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-octoxyphenyl)thiophene is sourced from PubChem (CID 102510234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).