2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene

C39H26F6S2 — CID 21044684

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)sc1C1=C(c2sc(-c3ccc(-c4ccccc4)cc3)cc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H26F6S2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)46-35(23)33-34(38(42,43)39(44,45)37(33,40)41)36-24(2)22-32(47-36)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyZBVZJTLWFUECSM-UHFFFAOYSA-N
MW672.76 g/mol
LogP12.92
Rot. Bonds6

About 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene

2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene (PubChem CID 21044684) has the molecular formula C39H26F6S2 and a molecular weight of 672.76 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene
PubChem CID21044684
Molecular FormulaC39H26F6S2
Molecular Weight672.76 g/mol
Exact Mass672.14
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)sc1C1=C(c2sc(-c3ccc(-c4ccccc4)cc3)cc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H26F6S2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)46-35(23)33-34(38(42,43)39(44,45)37(33,40)41)36-24(2)22-32(47-36)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyZBVZJTLWFUECSM-UHFFFAOYSA-N
XLogP12.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene with MolForge

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

Launch Full Analysis

Related Compounds

1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene
CID 15445080
1,2-Bis(3-methyl-5-phenyl-2-thienyl)perfluorocyclopentene
CID 101101183
3,4-Bis(2,3,4,5,6-pentafluorophenyl)-2,5-diphenylthiophene
CID 5242161
2,3,4,5-Tetrakis(4-fluorophenyl)thiophene
CID 46314131
3,3'-(Hexafluorocyclopentene-1,2-diyl)bis[2-(phenylethynyl)-5-phenylthiophene]
CID 5247240
1,2-Bis(2,4-dimethyl-5-phenyl-3-thienyl)perfluorocyclopentene
CID 10721339
1,2-Bis[2-methyl-5-(4-cyanophenyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 10918830
1,2-Bis(2-methylbenzo(b)thiophen-3-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 11408746
2-Butyl-3-[2-(2-butyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene
CID 11512337
1,2-Bis(2-methyl-5-(1-naphthyl)-3-thienyl)perfluorocyclopentene
CID 12184013
1,4-Bis[5-[4-(trifluoromethyl)phenyl]-2-thienyl]benzene
CID 16751462
3,3'-(Hexafluorocyclopentene-1,2-diyl)bis[2-methyl-5-(4-methylphenyl)thiophene]
CID 22936130

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene (CID 21044684) is 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene is Cc1cc(-c2ccc(-c3ccccc3)cc2)sc1C1=C(c2sc(-c3ccc(-c4ccccc4)cc3)cc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene?
The InChIKey is ZBVZJTLWFUECSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6S2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)46-35(23)33-34(38(42,43)39(44,45)37(33,40)41)36-24(2)22-32(47-36)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-22H,1-2H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene?
2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene has a molecular weight of 672.76 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-5-(4-phenylphenyl)thiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene is sourced from PubChem (CID 21044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).