1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione

C34H16F4O6S3 — CID 59270687

IUPAC1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(C)=O)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1
InChIInChI=1S/C34H16F4O6S3/c1-13(39)15-3-7-17(8-4-15)25-21-23(31(43)33(35,36)29(21)41)27(46-25)19-11-12-20(45-19)28-24-22(30(42)34(37,38)32(24)44)26(47-28)18-9-5-16(6-10-18)14(2)40/h3-12H,1-2H3
InChIKeyNUPJLVYCNSWDJG-UHFFFAOYSA-N
MW692.69 g/mol
LogP8.97
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione

1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione (PubChem CID 59270687) has the molecular formula C34H16F4O6S3 and a molecular weight of 692.69 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
PubChem CID59270687
Molecular FormulaC34H16F4O6S3
Molecular Weight692.69 g/mol
Exact Mass692.00
IUPAC Name1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(C)=O)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1
InChIInChI=1S/C34H16F4O6S3/c1-13(39)15-3-7-17(8-4-15)25-21-23(31(43)33(35,36)29(21)41)27(46-25)19-11-12-20(45-19)28-24-22(30(42)34(37,38)32(24)44)26(47-28)18-9-5-16(6-10-18)14(2)40/h3-12H,1-2H3
InChIKeyNUPJLVYCNSWDJG-UHFFFAOYSA-N
XLogP8.97
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione (CID 59270687) is 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione is CC(=O)c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(C)=O)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The InChIKey is NUPJLVYCNSWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F4O6S3/c1-13(39)15-3-7-17(8-4-15)25-21-23(31(43)33(35,36)29(21)41)27(46-25)19-11-12-20(45-19)28-24-22(30(42)34(37,38)32(24)44)26(47-28)18-9-5-16(6-10-18)14(2)40/h3-12H,1-2H3.
What are the key properties of 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione has a molecular weight of 692.69 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).