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

C34H10F10O6S3 — CID 59270705

IUPAC3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
SMILESO=C(c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(=O)C(F)(F)F)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1)C(F)(F)F
InChIInChI=1S/C34H10F10O6S3/c35-31(36)27(47)17-19(29(31)49)23(52-21(17)11-1-5-13(6-2-11)25(45)33(39,40)41)15-9-10-16(51-15)24-20-18(28(48)32(37,38)30(20)50)22(53-24)12-3-7-14(8-4-12)26(46)34(42,43)44/h1-10H
InChIKeyYAALNYPABNASLY-UHFFFAOYSA-N
MW800.63 g/mol
LogP10.06
Rot. Bonds6

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

3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione (PubChem CID 59270705) has the molecular formula C34H10F10O6S3 and a molecular weight of 800.63 g/mol. Its IUPAC name is 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
PubChem CID59270705
Molecular FormulaC34H10F10O6S3
Molecular Weight800.63 g/mol
Exact Mass799.95
IUPAC Name3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione
SMILESO=C(c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(=O)C(F)(F)F)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1)C(F)(F)F
InChIInChI=1S/C34H10F10O6S3/c35-31(36)27(47)17-19(29(31)49)23(52-21(17)11-1-5-13(6-2-11)25(45)33(39,40)41)15-9-10-16(51-15)24-20-18(28(48)32(37,38)30(20)50)22(53-24)12-3-7-14(8-4-12)26(46)34(42,43)44/h1-10H
InChIKeyYAALNYPABNASLY-UHFFFAOYSA-N
XLogP10.06
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.63
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione (CID 59270705) is 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-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-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione is O=C(c1ccc(-c2sc(-c3ccc(-c4sc(-c5ccc(C(=O)C(F)(F)F)cc5)c5c4C(=O)C(F)(F)C5=O)s3)c3c2C(=O)C(F)(F)C3=O)cc1)C(F)(F)F.
What is the InChIKey of 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is YAALNYPABNASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F10O6S3/c35-31(36)27(47)17-19(29(31)49)23(52-21(17)11-1-5-13(6-2-11)25(45)33(39,40)41)15-9-10-16(51-15)24-20-18(28(48)32(37,38)30(20)50)22(53-24)12-3-7-14(8-4-12)26(46)34(42,43)44/h1-10H.
What are the key properties of 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione?
3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 800.63 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5,5-difluoro-4,6-dioxo-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluoro-1-[4-(2,2,2-trifluoroacetyl)phenyl]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).