3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione

C36H16F10O6S2 — CID 89130497

IUPAC3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
SMILESC/C(=C\C=C(/C)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C36H16F10O6S2/c1-13(23-19-21(31(51)33(37,38)29(19)49)25(53-23)15-5-9-17(10-6-15)27(47)35(41,42)43)3-4-14(2)24-20-22(32(52)34(39,40)30(20)50)26(54-24)16-7-11-18(12-8-16)28(48)36(44,45)46/h3-12H,1-2H3/b13-3+,14-4+
InChIKeyJPNMTVRFTJTVNX-NPJRDEIVSA-N
MW798.63 g/mol
LogP10.17
Rot. Bonds7

About 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione

3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione (PubChem CID 89130497) has the molecular formula C36H16F10O6S2 and a molecular weight of 798.63 g/mol. Its IUPAC name is 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
PubChem CID89130497
Molecular FormulaC36H16F10O6S2
Molecular Weight798.63 g/mol
Exact Mass798.02
IUPAC Name3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
SMILESC/C(=C\C=C(/C)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C36H16F10O6S2/c1-13(23-19-21(31(51)33(37,38)29(19)49)25(53-23)15-5-9-17(10-6-15)27(47)35(41,42)43)3-4-14(2)24-20-22(32(52)34(39,40)30(20)50)26(54-24)16-7-11-18(12-8-16)28(48)36(44,45)46/h3-12H,1-2H3/b13-3+,14-4+
InChIKeyJPNMTVRFTJTVNX-NPJRDEIVSA-N
XLogP10.17
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.63
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione (CID 89130497) is 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione is C/C(=C\C=C(/C)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O)c1sc(-c2ccc(C(=O)C(F)(F)F)cc2)c2c1C(=O)C(F)(F)C2=O.
What is the InChIKey of 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is JPNMTVRFTJTVNX-NPJRDEIVSA-N. The full InChI is InChI=1S/C36H16F10O6S2/c1-13(23-19-21(31(51)33(37,38)29(19)49)25(53-23)15-5-9-17(10-6-15)27(47)35(41,42)43)3-4-14(2)24-20-22(32(52)34(39,40)30(20)50)26(54-24)16-7-11-18(12-8-16)28(48)36(44,45)46/h3-12H,1-2H3/b13-3+,14-4+.
What are the key properties of 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 798.63 g/mol, XLogP of 10.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]hexa-2,4-dien-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 89130497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).