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

C39H26F6O2S2 — CID 58738341

IUPAC1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone
SMILESCc1sc2cc(C(=O)Cc3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(C(=O)Cc4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H26F6O2S2/c1-21-33(27-15-13-25(19-31(27)48-21)29(46)17-23-9-5-3-6-10-23)35-36(38(42,43)39(44,45)37(35,40)41)34-22(2)49-32-20-26(14-16-28(32)34)30(47)18-24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3
InChIKeyJJGMDJQVHKZAFC-UHFFFAOYSA-N
MW704.76 g/mol
LogP11.41
Rot. Bonds8

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

1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone (PubChem CID 58738341) has the molecular formula C39H26F6O2S2 and a molecular weight of 704.76 g/mol. Its IUPAC name is 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone
PubChem CID58738341
Molecular FormulaC39H26F6O2S2
Molecular Weight704.76 g/mol
Exact Mass704.13
IUPAC Name1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone
SMILESCc1sc2cc(C(=O)Cc3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(C(=O)Cc4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H26F6O2S2/c1-21-33(27-15-13-25(19-31(27)48-21)29(46)17-23-9-5-3-6-10-23)35-36(38(42,43)39(44,45)37(35,40)41)34-22(2)49-32-20-26(14-16-28(32)34)30(47)18-24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3
InChIKeyJJGMDJQVHKZAFC-UHFFFAOYSA-N
XLogP11.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 511.41
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 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone (CID 58738341) is 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone is Cc1sc2cc(C(=O)Cc3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(C(=O)Cc4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone?
The InChIKey is JJGMDJQVHKZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6O2S2/c1-21-33(27-15-13-25(19-31(27)48-21)29(46)17-23-9-5-3-6-10-23)35-36(38(42,43)39(44,45)37(35,40)41)34-22(2)49-32-20-26(14-16-28(32)34)30(47)18-24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3.
What are the key properties of 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone?
1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone has a molecular weight of 704.76 g/mol, XLogP of 11.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenylacetyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenylethanone is sourced from PubChem (CID 58738341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).