1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

C128H104F12N5O5+5 — CID 159352793

About 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium

1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (PubChem CID 159352793) has the molecular formula C128H104F12N5O5+5 and a molecular weight of 2020.25 g/mol. Its IUPAC name is 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
• PubChem CID: 159352793
• Molecular Formula: C128H104F12N5O5+5
• Molecular Weight: 2020.25 g/mol
• Exact Mass: 2018.78
• IUPAC Name: 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium
• SMILES: Cc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccccc2cc[n+]1C.Cc1cc2c(oc3cc(F)cc(F)c32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C.Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
• InChI: InChI=1S/C28H23F5NO.C28H26F2NO.2C24H18F2NO.C24H19FNO/c1-15-5-7-20-24-21(30)12-18(29)13-22(24)35-26(20)23(15)25-19-8-6-16(11-17(19)9-10-34(25)4)14-27(2,3)28(31,32)33;1-16-6-8-21-25-22(30)13-19(29)14-23(25)32-27(21)24(16)26-20-9-7-17(15-28(2,3)4)12-18(20)10-11-31(26)5;1-13-10-18-22-19(26)11-16(25)12-20(22)28-24(18)21(14(13)2)23-17-7-5-4-6-15(17)8-9-27(23)3;1-13-14(2)22(26)21-18-9-8-16(25)12-19(18)28-24(21)20(13)23-17-7-5-4-6-15(17)10-11-27(23)3;1-14-12-20-19-9-8-17(25)13-21(19)27-24(20)22(15(14)2)23-18-7-5-4-6-16(18)10-11-26(23)3/h5-13H,14H2,1-4H3;6-14H,15H2,1-5H3;2*4-12H,1-3H3;4-13H,1-3H3/q5*+1
• InChIKey: JIKMCUQNOCPJCP-UHFFFAOYSA-N
• XLogP: 33.59
• TPSA: 85.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2020.25
LogP ≤ 5	33.59
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 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?

The IUPAC name of 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium (CID 159352793) is 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium.

What is the SMILES notation for 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?

The canonical SMILES for 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is Cc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccccc2cc[n+]1C.Cc1cc2c(oc3cc(F)cc(F)c32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1cc2c(oc3cc(F)ccc32)c(-c2c3ccccc3cc[n+]2C)c1C.Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2cc[n+]1C.Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C.

What is the InChIKey of 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?

The InChIKey is JIKMCUQNOCPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5NO.C28H26F2NO.2C24H18F2NO.C24H19FNO/c1-15-5-7-20-24-21(30)12-18(29)13-22(24)35-26(20)23(15)25-19-8-6-16(11-17(19)9-10-34(25)4)14-27(2,3)28(31,32)33;1-16-6-8-21-25-22(30)13-19(29)14-23(25)32-27(21)24(16)26-20-9-7-17(15-28(2,3)4)12-18(20)10-11-31(26)5;1-13-10-18-22-19(26)11-16(25)12-20(22)28-24(18)21(14(13)2)23-17-7-5-4-6-15(17)8-9-27(23)3;1-13-14(2)22(26)21-18-9-8-16(25)12-19(18)28-24(21)20(13)23-17-7-5-4-6-15(17)10-11-27(23)3;1-14-12-20-19-9-8-17(25)13-21(19)27-24(20)22(15(14)2)23-18-7-5-4-6-16(18)10-11-26(23)3/h5-13H,14H2,1-4H3;6-14H,15H2,1-5H3;2*4-12H,1-3H3;4-13H,1-3H3/q5*+1.

What are the key properties of 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium?

1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium has a molecular weight of 2020.25 g/mol, XLogP of 33.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium;1-(7,9-difluoro-3-methyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium;1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 159352793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).