3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene

C54H36F12S4 — CID 139120401

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H18F6S2/c2*1-15-19(13-21(34-15)17-9-5-3-6-10-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(35-16(20)2)18-11-7-4-8-12-18/h2*3-14H,1-2H3
InChIKeyFQZSIFDIZWEFSD-UHFFFAOYSA-N
MW1041.13 g/mol
LogP19.18
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene (PubChem CID 139120401) has the molecular formula C54H36F12S4 and a molecular weight of 1041.13 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
PubChem CID139120401
Molecular FormulaC54H36F12S4
Molecular Weight1041.13 g/mol
Exact Mass1040.15
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H18F6S2/c2*1-15-19(13-21(34-15)17-9-5-3-6-10-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(35-16(20)2)18-11-7-4-8-12-18/h2*3-14H,1-2H3
InChIKeyFQZSIFDIZWEFSD-UHFFFAOYSA-N
XLogP19.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.13
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-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-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene (CID 139120401) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-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-phenylthiophen-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-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The InChIKey is FQZSIFDIZWEFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18F6S2/c2*1-15-19(13-21(34-15)17-9-5-3-6-10-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(35-16(20)2)18-11-7-4-8-12-18/h2*3-14H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene has a molecular weight of 1041.13 g/mol, XLogP of 19.18, 8 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-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene is sourced from PubChem (CID 139120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).