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 dihexafluorophosphate

C41H26F18N2P2S2 — CID 139038694

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 dihexafluorophosphate
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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C41H26F6N2S2.2F6P/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;2*1-7(2,3,4,5)6/h3-12,17-26H,1-2H3;;/q+2;2*-1
InChIKeyZYHAGFQEDBRTRO-UHFFFAOYSA-N
MW1014.72 g/mol
LogP16.19
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 dihexafluorophosphate

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 dihexafluorophosphate (PubChem CID 139038694) has the molecular formula C41H26F18N2P2S2 and a molecular weight of 1014.72 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 dihexafluorophosphate.

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 dihexafluorophosphate
PubChem CID139038694
Molecular FormulaC41H26F18N2P2S2
Molecular Weight1014.72 g/mol
Exact Mass1014.07
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 dihexafluorophosphate
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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C41H26F6N2S2.2F6P/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;2*1-7(2,3,4,5)6/h3-12,17-26H,1-2H3;;/q+2;2*-1
InChIKeyZYHAGFQEDBRTRO-UHFFFAOYSA-N
XLogP16.19
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.72
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 dihexafluorophosphate with MolForge

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Related Compounds

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
2,3,5,6-Tetrafluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridine
CID 118911846
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
1-(2-Methyl-5-phenyl-3-thienyl)-2-(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 5246538
1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
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
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
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
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
2-Methyl-8-[5-methyl-4-[2-[2-methyl-5-(2-methylisoquinolin-2-ium-8-yl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]isoquinolin-2-ium diiodide
CID 177660637

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 dihexafluorophosphate?
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 dihexafluorophosphate (CID 139038694) 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 dihexafluorophosphate.
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 dihexafluorophosphate?
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 dihexafluorophosphate 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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
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 dihexafluorophosphate?
The InChIKey is ZYHAGFQEDBRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6N2S2.2F6P/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;2*1-7(2,3,4,5)6/h3-12,17-26H,1-2H3;;/q+2;2*-1.
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 dihexafluorophosphate?
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 dihexafluorophosphate has a molecular weight of 1014.72 g/mol, XLogP of 16.19, 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 dihexafluorophosphate is sourced from PubChem (CID 139038694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).