3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene

C27H18F6O2S2 — CID 22066154

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H18F6O2S2/c1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyMVCWWJMGXNBNIW-UHFFFAOYSA-N
MW552.56 g/mol
LogP8.99
Rot. Bonds6

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene (PubChem CID 22066154) has the molecular formula C27H18F6O2S2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
PubChem CID22066154
Molecular FormulaC27H18F6O2S2
Molecular Weight552.56 g/mol
Exact Mass552.07
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H18F6O2S2/c1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyMVCWWJMGXNBNIW-UHFFFAOYSA-N
XLogP8.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 58.99
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 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene (CID 22066154) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene is COc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The InChIKey is MVCWWJMGXNBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O2S2/c1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene has a molecular weight of 552.56 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene is sourced from PubChem (CID 22066154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).