2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene

C29H22F6S2 — CID 87631391

IUPAC2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
SMILESCCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2CC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H22F6S2/c1-3-21-19(15-23(36-21)17-11-7-5-8-12-17)25-26(28(32,33)29(34,35)27(25,30)31)20-16-24(37-22(20)4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3
InChIKeyZMLVJTPVUOIYFX-UHFFFAOYSA-N
MW548.62 g/mol
LogP10.10
Rot. Bonds6

About 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene

2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene (PubChem CID 87631391) has the molecular formula C29H22F6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene.

Molecular Properties

Compound Name2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
PubChem CID87631391
Molecular FormulaC29H22F6S2
Molecular Weight548.62 g/mol
Exact Mass548.11
IUPAC Name2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
SMILESCCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2CC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H22F6S2/c1-3-21-19(15-23(36-21)17-11-7-5-8-12-17)25-26(28(32,33)29(34,35)27(25,30)31)20-16-24(37-22(20)4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3
InChIKeyZMLVJTPVUOIYFX-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 510.10
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-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The IUPAC name of 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene (CID 87631391) is 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene.
What is the SMILES notation for 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The canonical SMILES for 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene is CCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2CC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The InChIKey is ZMLVJTPVUOIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6S2/c1-3-21-19(15-23(36-21)17-11-7-5-8-12-17)25-26(28(32,33)29(34,35)27(25,30)31)20-16-24(37-22(20)4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
2-ethyl-3-[2-(2-ethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene has a molecular weight of 548.62 g/mol, XLogP of 10.10, 6 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-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene is sourced from PubChem (CID 87631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).