(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone

C32H20F6OS2 — CID 59080061

IUPAC(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone
SMILESC=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C32H20F6OS2/c1-4-18-9-11-19(12-10-18)29(39)20-13-14-22-24(15-20)41-17(3)26(22)28-27(30(33,34)32(37,38)31(28,35)36)25-16(2)40-23-8-6-5-7-21(23)25/h4-15H,1H2,2-3H3
InChIKeyAWGSXYPELNKFHC-UHFFFAOYSA-N
MW598.63 g/mol
LogP10.44
Rot. Bonds5

About (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone

(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone (PubChem CID 59080061) has the molecular formula C32H20F6OS2 and a molecular weight of 598.63 g/mol. Its IUPAC name is (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone.

Molecular Properties

Compound Name(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone
PubChem CID59080061
Molecular FormulaC32H20F6OS2
Molecular Weight598.63 g/mol
Exact Mass598.09
IUPAC Name(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone
SMILESC=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C32H20F6OS2/c1-4-18-9-11-19(12-10-18)29(39)20-13-14-22-24(15-20)41-17(3)26(22)28-27(30(33,34)32(37,38)31(28,35)36)25-16(2)40-23-8-6-5-7-21(23)25/h4-15H,1H2,2-3H3
InChIKeyAWGSXYPELNKFHC-UHFFFAOYSA-N
XLogP10.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone?
The IUPAC name of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone (CID 59080061) is (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone.
What is the SMILES notation for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone?
The canonical SMILES for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone is C=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1.
What is the InChIKey of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone?
The InChIKey is AWGSXYPELNKFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F6OS2/c1-4-18-9-11-19(12-10-18)29(39)20-13-14-22-24(15-20)41-17(3)26(22)28-27(30(33,34)32(37,38)31(28,35)36)25-16(2)40-23-8-6-5-7-21(23)25/h4-15H,1H2,2-3H3.
What are the key properties of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone?
(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone has a molecular weight of 598.63 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 59080061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).