2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene

C25H18F6S2 — CID 101397458

IUPAC2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
SMILESCCc1sc2ccccc2c1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H18F6S2/c1-3-15-19(13-9-5-7-11-17(13)32-15)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)33-16(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyOIWFILZMJQYKCS-UHFFFAOYSA-N
MW496.54 g/mol
LogP9.07
Rot. Bonds4

About 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene

2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene (PubChem CID 101397458) has the molecular formula C25H18F6S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
PubChem CID101397458
Molecular FormulaC25H18F6S2
Molecular Weight496.54 g/mol
Exact Mass496.08
IUPAC Name2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
SMILESCCc1sc2ccccc2c1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H18F6S2/c1-3-15-19(13-9-5-7-11-17(13)32-15)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)33-16(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyOIWFILZMJQYKCS-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The IUPAC name of 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene (CID 101397458) is 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene.
What is the SMILES notation for 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The canonical SMILES for 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene is CCc1sc2ccccc2c1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
The InChIKey is OIWFILZMJQYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6S2/c1-3-15-19(13-9-5-7-11-17(13)32-15)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)33-16(20)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene?
2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene has a molecular weight of 496.54 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene is sourced from PubChem (CID 101397458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).