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

C39H42F6S2 — CID 102200911

IUPAC2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
SMILESCCCC(CCC)c1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C(CCC)CCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H42F6S2/c1-5-15-27(16-6-2)35-29(23-31(46-35)25-19-11-9-12-20-25)33-34(38(42,43)39(44,45)37(33,40)41)30-24-32(26-21-13-10-14-22-26)47-36(30)28(17-7-3)18-8-4/h9-14,19-24,27-28H,5-8,15-18H2,1-4H3
InChIKeyXBTMSLOXDRTOQP-UHFFFAOYSA-N
MW688.89 g/mol
LogP14.34
Rot. Bonds14

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

2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene (PubChem CID 102200911) has the molecular formula C39H42F6S2 and a molecular weight of 688.89 g/mol. Its IUPAC name is 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene.

Molecular Properties

Compound Name2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
PubChem CID102200911
Molecular FormulaC39H42F6S2
Molecular Weight688.89 g/mol
Exact Mass688.26
IUPAC Name2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene
SMILESCCCC(CCC)c1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C(CCC)CCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H42F6S2/c1-5-15-27(16-6-2)35-29(23-31(46-35)25-19-11-9-12-20-25)33-34(38(42,43)39(44,45)37(33,40)41)30-24-32(26-21-13-10-14-22-26)47-36(30)28(17-7-3)18-8-4/h9-14,19-24,27-28H,5-8,15-18H2,1-4H3
InChIKeyXBTMSLOXDRTOQP-UHFFFAOYSA-N
XLogP14.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-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

Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(2-pent-1-ynyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-pent-1-ynyl-5-phenylthiophene
CID 102354487
[3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]-trimethylsilane
CID 156711257
2-ethoxy-3-[2-(2-ethoxy-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophene
CID 11017310
3-[3,3,4,4,5,5-hexafluoro-2-[5-[5-[5-[5-[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102279973
triethyl-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]silane
CID 156711255
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
CID 101101183
5-[4-(2,4-diphenylphenyl)phenyl]-3-[2-[5-[4-(2,4-diphenylphenyl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
CID 134393777
3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
CID 102577266
2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102162968
nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
CID 101384556
3-[2-[2,5-bis(4-methylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methylphenyl)thiophene
CID 90397587
3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopentene-1-carbaldehyde
CID 59420013

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene?
The IUPAC name of 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene (CID 102200911) is 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene.
What is the SMILES notation for 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene?
The canonical SMILES for 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene is CCCC(CCC)c1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C(CCC)CCC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene?
The InChIKey is XBTMSLOXDRTOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F6S2/c1-5-15-27(16-6-2)35-29(23-31(46-35)25-19-11-9-12-20-25)33-34(38(42,43)39(44,45)37(33,40)41)30-24-32(26-21-13-10-14-22-26)47-36(30)28(17-7-3)18-8-4/h9-14,19-24,27-28H,5-8,15-18H2,1-4H3.
What are the key properties of 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene?
2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene has a molecular weight of 688.89 g/mol, XLogP of 14.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-3-[3,3,4,4,5,5-hexafluoro-2-(2-heptan-4-yl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophene is sourced from PubChem (CID 102200911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).