8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

C116H90F2N8O4+4 — CID 157180802

About 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 157180802) has the molecular formula C116H90F2N8O4+4 and a molecular weight of 1704.08 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 157180802
• Molecular Formula: C116H90F2N8O4+4
• Molecular Weight: 1704.08 g/mol
• Exact Mass: 1702.74
• IUPAC Name: 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncc5ccccc5c34)c2)cc1.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1cc(-c2ccccc2)cc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)c4ccccc4c23)cc1-c1ccc(F)cc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ncc4ccccc4c23)cc1-c1ccc(F)cc1
• InChI: InChI=1S/C30H24FN2O.C29H22FN2O.C29H23N2O.C28H21N2O/c1-17-9-14-24-28-23-8-6-5-7-22(23)19(3)32-30(28)34-29(24)27(17)26-15-25(18(2)16-33(26)4)20-10-12-21(31)13-11-20;1-17-8-13-23-27-22-7-5-4-6-20(22)15-31-29(27)33-28(23)26(17)25-14-24(18(2)16-32(25)3)19-9-11-21(30)12-10-19;1-18-8-11-20(12-9-18)21-14-15-31(3)25(16-21)26-19(2)10-13-24-27-23-7-5-4-6-22(23)17-30-29(27)32-28(24)26;1-18-12-13-23-26-22-11-7-6-10-21(22)17-29-28(26)31-27(23)25(18)24-16-20(14-15-30(24)2)19-8-4-3-5-9-19/h5-16H,1-4H3;4-16H,1-3H3;4-17H,1-3H3;3-17H,1-2H3/q4*+1/i2*2D3
• InChIKey: BWHKVVHOXGQFLK-HDJPHVNYSA-N
• XLogP: 27.92
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1704.08
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (CID 157180802) is 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncc5ccccc5c34)c2)cc1.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1cc(-c2ccccc2)cc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)c4ccccc4c23)cc1-c1ccc(F)cc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ncc4ccccc4c23)cc1-c1ccc(F)cc1.

What is the InChIKey of 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is BWHKVVHOXGQFLK-HDJPHVNYSA-N. The full InChI is InChI=1S/C30H24FN2O.C29H22FN2O.C29H23N2O.C28H21N2O/c1-17-9-14-24-28-23-8-6-5-7-22(23)19(3)32-30(28)34-29(24)27(17)26-15-25(18(2)16-33(26)4)20-10-12-21(31)13-11-20;1-17-8-13-23-27-22-7-5-4-6-20(22)15-31-29(27)33-28(23)26(17)25-14-24(18(2)16-32(25)3)19-9-11-21(30)12-10-19;1-18-8-11-20(12-9-18)21-14-15-31(3)25(16-21)26-19(2)10-13-24-27-23-7-5-4-6-22(23)17-30-29(27)32-28(24)26;1-18-12-13-23-26-22-11-7-6-10-21(22)17-29-28(26)31-27(23)25(18)24-16-20(14-15-30(24)2)19-8-4-3-5-9-19/h5-16H,1-4H3;4-16H,1-3H3;4-17H,1-3H3;3-17H,1-2H3/q4*+1/i2*2D3;;.

What are the key properties of 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 1704.08 g/mol, XLogP of 27.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 157180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).