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

C49H62F6O2S2 — CID 102492787

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene
SMILESCCCCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C49H62F6O2S2/c1-5-7-9-11-13-15-17-19-21-31-56-39-27-23-37(24-28-39)43-33-41(35(3)58-43)45-46(48(52,53)49(54,55)47(45,50)51)42-34-44(59-36(42)4)38-25-29-40(30-26-38)57-32-22-20-18-16-14-12-10-8-6-2/h23-30,33-34H,5-22,31-32H2,1-4H3
InChIKeyPOIODVGZUOYSSF-UHFFFAOYSA-N
MW861.15 g/mol
LogP17.41
Rot. Bonds26

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

3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene (PubChem CID 102492787) has the molecular formula C49H62F6O2S2 and a molecular weight of 861.15 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene
PubChem CID102492787
Molecular FormulaC49H62F6O2S2
Molecular Weight861.15 g/mol
Exact Mass860.41
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene
SMILESCCCCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCCCCC)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C49H62F6O2S2/c1-5-7-9-11-13-15-17-19-21-31-56-39-27-23-37(24-28-39)43-33-41(35(3)58-43)45-46(48(52,53)49(54,55)47(45,50)51)42-34-44(59-36(42)4)38-25-29-40(30-26-38)57-32-22-20-18-16-14-12-10-8-6-2/h23-30,33-34H,5-22,31-32H2,1-4H3
InChIKeyPOIODVGZUOYSSF-UHFFFAOYSA-N
XLogP17.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 517.41
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-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene (CID 102492787) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene is CCCCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCCCCCCCCC)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-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene?
The InChIKey is POIODVGZUOYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62F6O2S2/c1-5-7-9-11-13-15-17-19-21-31-56-39-27-23-37(24-28-39)43-33-41(35(3)58-43)45-46(48(52,53)49(54,55)47(45,50)51)42-34-44(59-36(42)4)38-25-29-40(30-26-38)57-32-22-20-18-16-14-12-10-8-6-2/h23-30,33-34H,5-22,31-32H2,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene has a molecular weight of 861.15 g/mol, XLogP of 17.41, 26 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-undecoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-undecoxyphenyl)thiophene is sourced from PubChem (CID 102492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).