4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene

C31H26F6O2S2 — CID 5249399

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene
SMILESCOc1ccc(-c2sc(C)c(C3=C(c4c(C)sc(-c5ccc(OC)cc5)c4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C31H26F6O2S2/c1-15-23(17(3)40-27(15)19-7-11-21(38-5)12-8-19)25-26(30(34,35)31(36,37)29(25,32)33)24-16(2)28(41-18(24)4)20-9-13-22(39-6)14-10-20/h7-14H,1-6H3
InChIKeyJZZUSLHMPQEOIZ-UHFFFAOYSA-N
MW608.67 g/mol
LogP10.22
Rot. Bonds6

About 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene

4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene (PubChem CID 5249399) has the molecular formula C31H26F6O2S2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene
PubChem CID5249399
Molecular FormulaC31H26F6O2S2
Molecular Weight608.67 g/mol
Exact Mass608.13
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene
SMILESCOc1ccc(-c2sc(C)c(C3=C(c4c(C)sc(-c5ccc(OC)cc5)c4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C31H26F6O2S2/c1-15-23(17(3)40-27(15)19-7-11-21(38-5)12-8-19)25-26(30(34,35)31(36,37)29(25,32)33)24-16(2)28(41-18(24)4)20-9-13-22(39-6)14-10-20/h7-14H,1-6H3
InChIKeyJZZUSLHMPQEOIZ-UHFFFAOYSA-N
XLogP10.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene (CID 5249399) is 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene is COc1ccc(-c2sc(C)c(C3=C(c4c(C)sc(-c5ccc(OC)cc5)c4C)C(F)(F)C(F)(F)C3(F)F)c2C)cc1.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene?
The InChIKey is JZZUSLHMPQEOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O2S2/c1-15-23(17(3)40-27(15)19-7-11-21(38-5)12-8-19)25-26(30(34,35)31(36,37)29(25,32)33)24-16(2)28(41-18(24)4)20-9-13-22(39-6)14-10-20/h7-14H,1-6H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene?
4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene has a molecular weight of 608.67 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylthiophene is sourced from PubChem (CID 5249399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).