3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene

C34H28F12S4 — CID 139198012

IUPAC3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene
SMILESCc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.Cc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/2C17H14F6S2/c2*1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h2*5-6H,1-4H3
InChIKeyOKCFYAUHDYWQDG-UHFFFAOYSA-N
MW792.84 g/mol
LogP13.75
Rot. Bonds4

About 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene

3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene (PubChem CID 139198012) has the molecular formula C34H28F12S4 and a molecular weight of 792.84 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene
PubChem CID139198012
Molecular FormulaC34H28F12S4
Molecular Weight792.84 g/mol
Exact Mass792.09
IUPAC Name3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene
SMILESCc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.Cc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/2C17H14F6S2/c2*1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h2*5-6H,1-4H3
InChIKeyOKCFYAUHDYWQDG-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene?
The IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene (CID 139198012) is 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene is Cc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.Cc1cc(C2=C(c3cc(C)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene?
The InChIKey is OKCFYAUHDYWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F6S2/c2*1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h2*5-6H,1-4H3.
What are the key properties of 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene?
3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene has a molecular weight of 792.84 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene is sourced from PubChem (CID 139198012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).