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

C41H22F6S2 — CID 5247240

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6S2/c42-39(43)37(31-25-35(29-17-9-3-10-18-29)48-33(31)23-21-27-13-5-1-6-14-27)38(40(44,45)41(39,46)47)32-26-36(30-19-11-4-12-20-30)49-34(32)24-22-28-15-7-2-8-16-28/h1-20,25-26H
InChIKeyYIDDKKGCFBUDSD-UHFFFAOYSA-N
MW692.75 g/mol
LogP11.77
Rot. Bonds4

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

3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene (PubChem CID 5247240) has the molecular formula C41H22F6S2 and a molecular weight of 692.75 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene
PubChem CID5247240
Molecular FormulaC41H22F6S2
Molecular Weight692.75 g/mol
Exact Mass692.11
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6S2/c42-39(43)37(31-25-35(29-17-9-3-10-18-29)48-33(31)23-21-27-13-5-1-6-14-27)38(40(44,45)41(39,46)47)32-26-36(30-19-11-4-12-20-30)49-34(32)24-22-28-15-7-2-8-16-28/h1-20,25-26H
InChIKeyYIDDKKGCFBUDSD-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene (CID 5247240) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene is FC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccccc2)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene?
The InChIKey is YIDDKKGCFBUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F6S2/c42-39(43)37(31-25-35(29-17-9-3-10-18-29)48-33(31)23-21-27-13-5-1-6-14-27)38(40(44,45)41(39,46)47)32-26-36(30-19-11-4-12-20-30)49-34(32)24-22-28-15-7-2-8-16-28/h1-20,25-26H.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene has a molecular weight of 692.75 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-phenylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenyl-2-(2-phenylethynyl)thiophene is sourced from PubChem (CID 5247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).