4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium

C41H26F6N2S2+2 — CID 101443708

IUPAC4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#Cc2sc(-c3ccccc3)cc2C2=C(c3cc(-c4ccccc4)sc3C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H26F6N2S2/c1-48-21-17-27(18-22-48)13-15-33-31(25-35(50-33)29-9-5-3-6-10-29)37-38(40(44,45)41(46,47)39(37,42)43)32-26-36(30-11-7-4-8-12-30)51-34(32)16-14-28-19-23-49(2)24-20-28/h3-12,17-26H,1-2H3/q+2
InChIKeyFKAJLJITJAWCHN-UHFFFAOYSA-N
MW724.80 g/mol
LogP9.42
Rot. Bonds4

About 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium

4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium (PubChem CID 101443708) has the molecular formula C41H26F6N2S2+2 and a molecular weight of 724.80 g/mol. Its IUPAC name is 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium
PubChem CID101443708
Molecular FormulaC41H26F6N2S2+2
Molecular Weight724.80 g/mol
Exact Mass724.14
IUPAC Name4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#Cc2sc(-c3ccccc3)cc2C2=C(c3cc(-c4ccccc4)sc3C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H26F6N2S2/c1-48-21-17-27(18-22-48)13-15-33-31(25-35(50-33)29-9-5-3-6-10-29)37-38(40(44,45)41(46,47)39(37,42)43)32-26-36(30-11-7-4-8-12-30)51-34(32)16-14-28-19-23-49(2)24-20-28/h3-12,17-26H,1-2H3/q+2
InChIKeyFKAJLJITJAWCHN-UHFFFAOYSA-N
XLogP9.42
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
Cyp17-IN-1
CID 137635843
6-fluoro-2-[(4-prop-1-en-2-yl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137659776
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
2,3,5,6-Tetrafluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine
CID 118911846
(5-Pyridin-3-ylthiophen-2-yl)methanamine;bis((5-pyridin-3-ylthiophen-2-yl)methanimine)
CID 44388657
4-[2-(4-Fluorophenyl)-4-(3-phenylprop-1-ynyl)thiophen-3-yl]pyridine
CID 118911857
4,4'-Bis(5-hexyl-2-thienyl)-2,2'-bipyridyl
CID 58489257
4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate
CID 155551440
1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium (CID 101443708) is 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium is C[n+]1ccc(C#Cc2sc(-c3ccccc3)cc2C2=C(c3cc(-c4ccccc4)sc3C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium?
The InChIKey is FKAJLJITJAWCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6N2S2/c1-48-21-17-27(18-22-48)13-15-33-31(25-35(50-33)29-9-5-3-6-10-29)37-38(40(44,45)41(46,47)39(37,42)43)32-26-36(30-11-7-4-8-12-30)51-34(32)16-14-28-19-23-49(2)24-20-28/h3-12,17-26H,1-2H3/q+2.
What are the key properties of 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium?
4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium has a molecular weight of 724.80 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 101443708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).