3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene

C66H56F12S4 — CID 139040025

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.CC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/2C33H28F6S2/c2*1-5-19(2)11-12-22-13-15-24(16-14-22)28-18-26(21(4)41-28)30-29(31(34,35)33(38,39)32(30,36)37)25-17-27(40-20(25)3)23-9-7-6-8-10-23/h2*6-19H,5H2,1-4H3/b2*12-11+/t2*19-/m00/s1
InChIKeyXCLJFIDIWRMZPX-PUKXZGGNSA-N
MW1205.42 g/mol
LogP23.30
Rot. Bonds14

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene (PubChem CID 139040025) has the molecular formula C66H56F12S4 and a molecular weight of 1205.42 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
PubChem CID139040025
Molecular FormulaC66H56F12S4
Molecular Weight1205.42 g/mol
Exact Mass1204.31
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.CC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/2C33H28F6S2/c2*1-5-19(2)11-12-22-13-15-24(16-14-22)28-18-26(21(4)41-28)30-29(31(34,35)33(38,39)32(30,36)37)25-17-27(40-20(25)3)23-9-7-6-8-10-23/h2*6-19H,5H2,1-4H3/b2*12-11+/t2*19-/m00/s1
InChIKeyXCLJFIDIWRMZPX-PUKXZGGNSA-N
XLogP23.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.42
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene (CID 139040025) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene is CC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.CC[C@H](C)/C=C/c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The InChIKey is XCLJFIDIWRMZPX-PUKXZGGNSA-N. The full InChI is InChI=1S/2C33H28F6S2/c2*1-5-19(2)11-12-22-13-15-24(16-14-22)28-18-26(21(4)41-28)30-29(31(34,35)33(38,39)32(30,36)37)25-17-27(40-20(25)3)23-9-7-6-8-10-23/h2*6-19H,5H2,1-4H3/b2*12-11+/t2*19-/m00/s1.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene has a molecular weight of 1205.42 g/mol, XLogP of 23.30, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-[(E,3S)-3-methylpent-1-enyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene is sourced from PubChem (CID 139040025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).