6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide

C82H68F12O8S4 — CID 139202827

About 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide

6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide (PubChem CID 139202827) has the molecular formula C82H68F12O8S4 and a molecular weight of 1537.68 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

• Compound Name: 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide
• PubChem CID: 139202827
• Molecular Formula: C82H68F12O8S4
• Molecular Weight: 1537.68 g/mol
• Exact Mass: 1536.36
• IUPAC Name: 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide
• SMILES: CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5c(C)cccc5C)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3c(C)cccc3C)cc2S1(=O)=O.CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5c(C)cccc5C)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3c(C)cccc3C)cc2S1(=O)=O
• InChI: InChI=1S/2C41H34F6O4S2/c2*1-7-29-35(27-17-15-25(19-31(27)52(29,48)49)33-21(3)11-9-12-22(33)4)37-38(40(44,45)41(46,47)39(37,42)43)36-28-18-16-26(34-23(5)13-10-14-24(34)6)20-32(28)53(50,51)30(36)8-2/h2*9-20H,7-8H2,1-6H3
• InChIKey: SCXGKGUUDQKQFK-UHFFFAOYSA-N
• XLogP: 21.97
• TPSA: 136.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1537.68
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide?

The IUPAC name of 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide (CID 139202827) is 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide.

What is the SMILES notation for 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide?

The canonical SMILES for 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide is CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5c(C)cccc5C)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3c(C)cccc3C)cc2S1(=O)=O.CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5c(C)cccc5C)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3c(C)cccc3C)cc2S1(=O)=O.

What is the InChIKey of 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide?

The InChIKey is SCXGKGUUDQKQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H34F6O4S2/c2*1-7-29-35(27-17-15-25(19-31(27)52(29,48)49)33-21(3)11-9-12-22(33)4)37-38(40(44,45)41(46,47)39(37,42)43)36-28-18-16-26(34-23(5)13-10-14-24(34)6)20-32(28)53(50,51)30(36)8-2/h2*9-20H,7-8H2,1-6H3.

What are the key properties of 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide?

6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide has a molecular weight of 1537.68 g/mol, XLogP of 21.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-3-[2-[6-(2,6-dimethylphenyl)-2-ethyl-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 139202827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).