1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate

C21H21F6N2PS — CID 11317559

IUPAC1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(CN2CC[N+](Cc3ccccc3)=C2c2cccs2)cc1
InChIInChI=1S/C21H21N2S.F6P/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20;1-7(2,3,4,5)6/h1-12,15H,13-14,16-17H2;/q+1;-1
InChIKeyXDBNQZLFTIZVHV-UHFFFAOYSA-N
MW478.44 g/mol
LogP7.61
Rot. Bonds5

About 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate

1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate (PubChem CID 11317559) has the molecular formula C21H21F6N2PS and a molecular weight of 478.44 g/mol. Its IUPAC name is 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
PubChem CID11317559
Molecular FormulaC21H21F6N2PS
Molecular Weight478.44 g/mol
Exact Mass478.11
IUPAC Name1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(CN2CC[N+](Cc3ccccc3)=C2c2cccs2)cc1
InChIInChI=1S/C21H21N2S.F6P/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20;1-7(2,3,4,5)6/h1-12,15H,13-14,16-17H2;/q+1;-1
InChIKeyXDBNQZLFTIZVHV-UHFFFAOYSA-N
XLogP7.61
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium
CID 11317560
1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
CID 54607307
1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium
CID 11307530
1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
CID 11212882
1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium
CID 102216996
1-benzyl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 59628497
2-benzyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2824517
1-benzyl-4-thiophen-2-yltriazole
CID 11715687
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 82378437
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
CID 50942169
3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
CID 56726121
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate (CID 11317559) is 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc(CN2CC[N+](Cc3ccccc3)=C2c2cccs2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The InChIKey is XDBNQZLFTIZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2S.F6P/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20;1-7(2,3,4,5)6/h1-12,15H,13-14,16-17H2;/q+1;-1.
What are the key properties of 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate?
1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate has a molecular weight of 478.44 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 11317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).