5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium

C90H70F10N8O+4 — CID 158165853

About 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium

5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium (PubChem CID 158165853) has the molecular formula C90H70F10N8O+4 and a molecular weight of 1469.58 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium.

Molecular Properties

• Compound Name: 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
• PubChem CID: 158165853
• Molecular Formula: C90H70F10N8O+4
• Molecular Weight: 1469.58 g/mol
• Exact Mass: 1468.55
• IUPAC Name: 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
• SMILES: COc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1.Cc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1.FC(F)(F)c1ccccc1Cn1c2[n+](c3ccccc31)Cc1cccc(C(F)(F)F)c1-2.Fc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(F)cc(F)c2-3)c(F)c1
• InChI: InChI=1S/C23H15F6N2.C23H21N2O.C23H21N2.C21H13F4N2/c24-22(25,26)16-8-2-1-6-14(16)12-30-18-10-3-4-11-19(18)31-13-15-7-5-9-17(23(27,28)29)20(15)21(30)31;1-16-7-12-20-18(13-16)15-25-22-6-4-3-5-21(22)24(23(20)25)14-17-8-10-19(26-2)11-9-17;1-16-7-10-18(11-8-16)14-24-21-5-3-4-6-22(21)25-15-19-13-17(2)9-12-20(19)23(24)25;22-14-6-5-12(16(24)8-14)10-26-18-3-1-2-4-19(18)27-11-13-7-15(23)9-17(25)20(13)21(26)27/h1-11H,12-13H2;3-13H,14-15H2,1-2H3;3-13H,14-15H2,1-2H3;1-9H,10-11H2/q4*+1
• InChIKey: KXLWMKGEMKDBBK-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 44.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.58
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The IUPAC name of 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium (CID 158165853) is 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium.

What is the SMILES notation for 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The canonical SMILES for 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium is COc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1.Cc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1.FC(F)(F)c1ccccc1Cn1c2[n+](c3ccccc31)Cc1cccc(C(F)(F)F)c1-2.Fc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(F)cc(F)c2-3)c(F)c1.

What is the InChIKey of 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The InChIKey is KXLWMKGEMKDBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N2.C23H21N2O.C23H21N2.C21H13F4N2/c24-22(25,26)16-8-2-1-6-14(16)12-30-18-10-3-4-11-19(18)31-13-15-7-5-9-17(23(27,28)29)20(15)21(30)31;1-16-7-12-20-18(13-16)15-25-22-6-4-3-5-21(22)24(23(20)25)14-17-8-10-19(26-2)11-9-17;1-16-7-10-18(11-8-16)14-24-21-5-3-4-6-22(21)25-15-19-13-17(2)9-12-20(19)23(24)25;22-14-6-5-12(16(24)8-14)10-26-18-3-1-2-4-19(18)27-11-13-7-15(23)9-17(25)20(13)21(26)27/h1-11H,12-13H2;3-13H,14-15H2,1-2H3;3-13H,14-15H2,1-2H3;1-9H,10-11H2/q4*+1.

What are the key properties of 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium has a molecular weight of 1469.58 g/mol, XLogP of 19.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-difluorophenyl)methyl]-2,4-difluoro-11H-isoindolo[2,1-a]benzimidazol-10-ium;5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-methyl-5-[(4-methylphenyl)methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium;4-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-11H-isoindolo[2,1-a]benzimidazol-10-ium is sourced from PubChem (CID 158165853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).