2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene

C33H26F6O2S2 — CID 21044695

IUPAC2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene
SMILESC#COc1ccc(-c2sc(C3=C(c4sc(-c5ccc(OCC)cc5)c(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c2C)cc1
InChIInChI=1S/C33H26F6O2S2/c1-7-40-23-13-9-21(10-14-23)27-17(3)19(5)29(42-27)25-26(32(36,37)33(38,39)31(25,34)35)30-20(6)18(4)28(43-30)22-11-15-24(16-12-22)41-8-2/h1,9-16H,8H2,2-6H3
InChIKeyUTMKWGAPNRJSFQ-UHFFFAOYSA-N
MW632.69 g/mol
LogP10.58
Rot. Bonds7

About 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene

2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene (PubChem CID 21044695) has the molecular formula C33H26F6O2S2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene
PubChem CID21044695
Molecular FormulaC33H26F6O2S2
Molecular Weight632.69 g/mol
Exact Mass632.13
IUPAC Name2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene
SMILESC#COc1ccc(-c2sc(C3=C(c4sc(-c5ccc(OCC)cc5)c(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c2C)cc1
InChIInChI=1S/C33H26F6O2S2/c1-7-40-23-13-9-21(10-14-23)27-17(3)19(5)29(42-27)25-26(32(36,37)33(38,39)31(25,34)35)30-20(6)18(4)28(43-30)22-11-15-24(16-12-22)41-8-2/h1,9-16H,8H2,2-6H3
InChIKeyUTMKWGAPNRJSFQ-UHFFFAOYSA-N
XLogP10.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene (CID 21044695) is 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene is C#COc1ccc(-c2sc(C3=C(c4sc(-c5ccc(OCC)cc5)c(C)c4C)C(F)(F)C(F)(F)C3(F)F)c(C)c2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene?
The InChIKey is UTMKWGAPNRJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6O2S2/c1-7-40-23-13-9-21(10-14-23)27-17(3)19(5)29(42-27)25-26(32(36,37)33(38,39)31(25,34)35)30-20(6)18(4)28(43-30)22-11-15-24(16-12-22)41-8-2/h1,9-16H,8H2,2-6H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene?
2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene has a molecular weight of 632.69 g/mol, XLogP of 10.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[2-[5-(4-ethynoxyphenyl)-3,4-dimethylthiophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,4-dimethylthiophene is sourced from PubChem (CID 21044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).