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

C29H22F6O2S2 — CID 11017310

IUPAC2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
SMILESCCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H22F6O2S2/c1-3-36-25-19(15-21(38-25)17-11-7-5-8-12-17)23-24(28(32,33)29(34,35)27(23,30)31)20-16-22(39-26(20)37-4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3
InChIKeyPOKZSGZUQYDRFN-UHFFFAOYSA-N
MW580.62 g/mol
LogP9.77
Rot. Bonds8

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

2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene (PubChem CID 11017310) has the molecular formula C29H22F6O2S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene.

Molecular Properties

Compound Name2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
PubChem CID11017310
Molecular FormulaC29H22F6O2S2
Molecular Weight580.62 g/mol
Exact Mass580.10
IUPAC Name2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
SMILESCCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H22F6O2S2/c1-3-36-25-19(15-21(38-25)17-11-7-5-8-12-17)23-24(28(32,33)29(34,35)27(23,30)31)20-16-22(39-26(20)37-4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3
InChIKeyPOKZSGZUQYDRFN-UHFFFAOYSA-N
XLogP9.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-Methyl-5-(4-methoxyphenyl)-3-thienyl]-2-[2-methyl-5-(4-ethynylphenyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 101189735
3-[3,3,4,4,5,5-Hexafluoro-2-(2-methylthiophen-3-yl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
CID 101547746
2-Allyloxy-5-phenyl-3-(trifluoromethyl)thiophene
CID 129708917
1,2-Bis(5-p-anisyl-2,4-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopentene
CID 5249399
1,2-Bis(2-methyl-5-p-methoxy-phenyl-3-thienyl)perfluorocyclopentene
CID 12084120
1-(2,5-Dimethylthien-3-yl)-2-[3-methyl-5-(p-methoxyphenyl) thien-2-yl]perfluorocyclopentene
CID 12134411
1,2-Bis(2-methoxy-5-phenyl-3-thienyl)-perfluorocyclopentene
CID 22066154
3,3'-(Hexafluorocyclopentene-1,2-diyl)bis(2-methoxy-4-methyl-5-phenylthiophene)
CID 101223689
5-(4-Methoxyphenyl)-2-phenyl-3-(trifluoromethyl)thiophene
CID 60131540
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-4-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
CID 5242692
3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene
CID 91000743
3-(4-{3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-enyl}-5-methyl-2-thienyl)benzonitrile
CID 91039507

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The IUPAC name of 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene (CID 11017310) is 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene.
What is the SMILES notation for 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The canonical SMILES for 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene is CCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OCC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
The InChIKey is POKZSGZUQYDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2S2/c1-3-36-25-19(15-21(38-25)17-11-7-5-8-12-17)23-24(28(32,33)29(34,35)27(23,30)31)20-16-22(39-26(20)37-4-2)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene?
2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene has a molecular weight of 580.62 g/mol, XLogP of 9.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene is sourced from PubChem (CID 11017310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).