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

C26H20F6OS2 — CID 59080068

IUPAC[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone
SMILESC=Cc1ccc(C(=O)c2sc(C)c(C3=C(c4c(C)csc4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C26H20F6OS2/c1-6-16-7-9-17(10-8-16)22(33)23-13(3)19(15(5)35-23)21-20(18-12(2)11-34-14(18)4)24(27,28)26(31,32)25(21,29)30/h6-11H,1H2,2-5H3
InChIKeyPIDSFLAMFCABGH-UHFFFAOYSA-N
MW526.57 g/mol
LogP8.75
Rot. Bonds5

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

[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone (PubChem CID 59080068) has the molecular formula C26H20F6OS2 and a molecular weight of 526.57 g/mol. Its IUPAC name is [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone
PubChem CID59080068
Molecular FormulaC26H20F6OS2
Molecular Weight526.57 g/mol
Exact Mass526.09
IUPAC Name[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone
SMILESC=Cc1ccc(C(=O)c2sc(C)c(C3=C(c4c(C)csc4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C26H20F6OS2/c1-6-16-7-9-17(10-8-16)22(33)23-13(3)19(15(5)35-23)21-20(18-12(2)11-34-14(18)4)24(27,28)26(31,32)25(21,29)30/h6-11H,1H2,2-5H3
InChIKeyPIDSFLAMFCABGH-UHFFFAOYSA-N
XLogP8.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone?
The IUPAC name of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone (CID 59080068) is [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone.
What is the SMILES notation for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone?
The canonical SMILES for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone is C=Cc1ccc(C(=O)c2sc(C)c(C3=C(c4c(C)csc4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1.
What is the InChIKey of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone?
The InChIKey is PIDSFLAMFCABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6OS2/c1-6-16-7-9-17(10-8-16)22(33)23-13(3)19(15(5)35-23)21-20(18-12(2)11-34-14(18)4)24(27,28)26(31,32)25(21,29)30/h6-11H,1H2,2-5H3.
What are the key properties of [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone?
[4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone has a molecular weight of 526.57 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]-(4-ethenylphenyl)methanone is sourced from PubChem (CID 59080068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).