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

C54H36F12O4S4 — CID 139144382

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.COc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H18F6O2S2/c2*1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h2*3-14H,1-2H3
InChIKeyRKBLKPZPEDTPLR-UHFFFAOYSA-N
MW1105.12 g/mol
LogP17.98
Rot. Bonds12

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

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene (PubChem CID 139144382) has the molecular formula C54H36F12O4S4 and a molecular weight of 1105.12 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
PubChem CID139144382
Molecular FormulaC54H36F12O4S4
Molecular Weight1105.12 g/mol
Exact Mass1104.13
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene
SMILESCOc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.COc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H18F6O2S2/c2*1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h2*3-14H,1-2H3
InChIKeyRKBLKPZPEDTPLR-UHFFFAOYSA-N
XLogP17.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.12
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene (CID 139144382) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene is COc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.COc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
The InChIKey is RKBLKPZPEDTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18F6O2S2/c2*1-34-23-17(13-19(36-23)15-9-5-3-6-10-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18)35-2)16-11-7-4-8-12-16/h2*3-14H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene has a molecular weight of 1105.12 g/mol, XLogP of 17.98, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-5-phenylthiophene is sourced from PubChem (CID 139144382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).