4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine

C39H20F6N2S2 — CID 102089211

IUPAC4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)C(F)(F)C1(F)F
InChIInChI=1S/C39H20F6N2S2/c40-37(41)35(29-23-33(27-7-3-1-4-8-27)48-31(29)13-11-25-15-19-46-20-16-25)36(38(42,43)39(37,44)45)30-24-34(28-9-5-2-6-10-28)49-32(30)14-12-26-17-21-47-22-18-26/h1-10,15-24H
InChIKeyOBLUMHZFNNNUAN-UHFFFAOYSA-N
MW694.73 g/mol
LogP10.56
Rot. Bonds4

About 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine

4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine (PubChem CID 102089211) has the molecular formula C39H20F6N2S2 and a molecular weight of 694.73 g/mol. Its IUPAC name is 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
PubChem CID102089211
Molecular FormulaC39H20F6N2S2
Molecular Weight694.73 g/mol
Exact Mass694.10
IUPAC Name4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)C(F)(F)C1(F)F
InChIInChI=1S/C39H20F6N2S2/c40-37(41)35(29-23-33(27-7-3-1-4-8-27)48-31(29)13-11-25-15-19-46-20-16-25)36(38(42,43)39(37,44)45)30-24-34(28-9-5-2-6-10-28)49-32(30)14-12-26-17-21-47-22-18-26/h1-10,15-24H
InChIKeyOBLUMHZFNNNUAN-UHFFFAOYSA-N
XLogP10.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine with MolForge

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Related Compounds

Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
4,4',4'',4'''-(Thiene-2,3,4,5-tetrayl)tetrapyridine
CID 253078
4-[2-(4-Fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-thiophen-3-yl]-pyridine
CID 44399342
4-[5-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline iodide
CID 162671326
6-fluoro-2-[(4-phenyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137634990
6-fluoro-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137655257
4-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]but-3-yn-1-amine
CID 118903746
2,3,5,6-Tetrafluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine
CID 118911846
4-[2-(4-Fluorophenyl)-4-(3-phenylpropyl)thiophen-3-yl]pyridine
CID 118911859
2-Pyridin-4-yl-4,6-dithiophen-2-ylpyridine
CID 16750521
(5-Pyridin-3-ylthiophen-2-yl)methanamine;bis((5-pyridin-3-ylthiophen-2-yl)methanimine)
CID 44388657
2-Pyridin-4-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423805

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine?
The IUPAC name of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine (CID 102089211) is 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine is FC1(F)C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)=C(c2cc(-c3ccccc3)sc2C#Cc2ccncc2)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine?
The InChIKey is OBLUMHZFNNNUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F6N2S2/c40-37(41)35(29-23-33(27-7-3-1-4-8-27)48-31(29)13-11-25-15-19-46-20-16-25)36(38(42,43)39(37,44)45)30-24-34(28-9-5-2-6-10-28)49-32(30)14-12-26-17-21-47-22-18-26/h1-10,15-24H.
What are the key properties of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine?
4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine has a molecular weight of 694.73 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine is sourced from PubChem (CID 102089211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).