1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium

C23H18F5N2+ — CID 11307530

IUPAC1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium
SMILESFc1c(F)c(F)c(C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)c(F)c1F
InChIInChI=1S/C23H18F5N2/c24-18-17(19(25)21(27)22(28)20(18)26)23-29(13-15-7-3-1-4-8-15)11-12-30(23)14-16-9-5-2-6-10-16/h1-10H,11-14H2/q+1
InChIKeyKYEMITIJYJBZPE-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.86
Rot. Bonds5

About 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium

1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium (PubChem CID 11307530) has the molecular formula C23H18F5N2+ and a molecular weight of 417.40 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium
PubChem CID11307530
Molecular FormulaC23H18F5N2+
Molecular Weight417.40 g/mol
Exact Mass417.14
IUPAC Name1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium
SMILESFc1c(F)c(F)c(C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)c(F)c1F
InChIInChI=1S/C23H18F5N2/c24-18-17(19(25)21(27)22(28)20(18)26)23-29(13-15-7-3-1-4-8-15)11-12-30(23)14-16-9-5-2-6-10-16/h1-10H,11-14H2/q+1
InChIKeyKYEMITIJYJBZPE-UHFFFAOYSA-N
XLogP4.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-thiophen-2-yl-4,5-dihydroimidazol-1-ium
CID 11317560
1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 11317559
1,3-dibenzyl-2-(2-chlorophenyl)-4,5-dihydroimidazol-1-ium bromide
CID 11212882
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
CID 88833226
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201
1-benzyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 165353214
1-benzyl-2-(2-phenylethyl)-4,5-dihydroimidazole
CID 86006012
3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one
CID 139189869
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
CID 22044317

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium (CID 11307530) is 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium is Fc1c(F)c(F)c(C2=[N+](Cc3ccccc3)CCN2Cc2ccccc2)c(F)c1F.
What is the InChIKey of 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is KYEMITIJYJBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N2/c24-18-17(19(25)21(27)22(28)20(18)26)23-29(13-15-7-3-1-4-8-15)11-12-30(23)14-16-9-5-2-6-10-16/h1-10H,11-14H2/q+1.
What are the key properties of 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium?
1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 417.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 11307530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).