1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline

C119H96N6O4+4 — CID 159392134

About 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline

1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 159392134) has the molecular formula C119H96N6O4+4 and a molecular weight of 1683.17 g/mol. Its IUPAC name is 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 159392134
• Molecular Formula: C119H96N6O4+4
• Molecular Weight: 1683.17 g/mol
• Exact Mass: 1681.80
• IUPAC Name: 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2nc(C)c4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ncc4ccccc4c23)cc1-c1ccccc1
• InChI: InChI=1S/C30H25N2O.2C30H24NO.C29H23N2O/c1-18-14-28-26(29-23-13-9-8-12-22(23)20(3)31-30(29)33-28)15-25(18)27-16-24(19(2)17-32(27)4)21-10-6-5-7-11-21;2*1-19-15-29-26(30-23-12-8-7-11-22(23)13-14-28(30)32-29)16-25(19)27-17-24(20(2)18-31(27)3)21-9-5-4-6-10-21;1-18-13-27-25(28-22-12-8-7-11-21(22)16-30-29(28)32-27)14-24(18)26-15-23(19(2)17-31(26)3)20-9-5-4-6-10-20/h5-17H,1-4H3;2*4-18H,1-3H3;4-17H,1-3H3/q4*+1/i2*2D3;;2D3
• InChIKey: AZSSMSJGNSYARU-SQBQKMFDSA-N
• XLogP: 29.16
• TPSA: 93.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1683.17
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline (CID 159392134) is 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline is Cc1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2nc(C)c4ccccc4c23)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ncc4ccccc4c23)cc1-c1ccccc1.

What is the InChIKey of 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is AZSSMSJGNSYARU-SQBQKMFDSA-N. The full InChI is InChI=1S/C30H25N2O.2C30H24NO.C29H23N2O/c1-18-14-28-26(29-23-13-9-8-12-22(23)20(3)31-30(29)33-28)15-25(18)27-16-24(19(2)17-32(27)4)21-10-6-5-7-11-21;2*1-19-15-29-26(30-23-12-8-7-11-22(23)13-14-28(30)32-29)16-25(19)27-17-24(20(2)18-31(27)3)21-9-5-4-6-10-21;1-18-13-27-25(28-22-12-8-7-11-21(22)16-30-29(28)32-27)14-24(18)26-15-23(19(2)17-31(26)3)20-9-5-4-6-10-20/h5-17H,1-4H3;2*4-18H,1-3H3;4-17H,1-3H3/q4*+1/i2*2D3;;2D3.

What are the key properties of 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline?

1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 1683.17 g/mol, XLogP of 29.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 159392134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).