1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium

C114H93N10O5+5 — CID 159003314

About 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium

1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium (PubChem CID 159003314) has the molecular formula C114H93N10O5+5 and a molecular weight of 1689.10 g/mol. Its IUPAC name is 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium
• PubChem CID: 159003314
• Molecular Formula: C114H93N10O5+5
• Molecular Weight: 1689.10 g/mol
• Exact Mass: 1687.77
• IUPAC Name: 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium
• SMILES: Cc1cc2c(oc3c4ccccc4ccc23)c(-c2nccc[n+]2C)c1C.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cccn[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2nccc[n+]2C)c2oc3c4ccccc4ccc3c12.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)n1
• InChI: InChI=1S/4C23H19N2O.C22H17N2O/c1-14-13-19-18-10-9-16-7-4-5-8-17(16)21(18)26-22(19)20(15(14)2)23-24-11-6-12-25(23)3;1-14-13-15(2)20(23-24-11-6-12-25(23)3)22-19(14)18-10-9-16-7-4-5-8-17(16)21(18)26-22;1-14-8-11-19-18-12-10-16-6-4-5-7-17(16)22(18)26-23(19)21(14)20-13-9-15(2)24-25(20)3;1-14-8-10-19-18-11-9-16-6-4-5-7-17(16)21(18)26-22(19)20(14)23-24-15(2)12-13-25(23)3;1-14-9-11-18-17-12-10-15-6-3-4-7-16(15)21(17)25-22(18)20(14)19-8-5-13-23-24(19)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;1D3;2D3
• InChIKey: NSLFKXDATBXIBC-YUIVFPSGSA-N
• XLogP: 25.90
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1689.10
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium?

The IUPAC name of 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium (CID 159003314) is 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium is Cc1cc2c(oc3c4ccccc4ccc23)c(-c2nccc[n+]2C)c1C.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cccn[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2nccc[n+]2C)c2oc3c4ccccc4ccc3c12.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)n1.

What is the InChIKey of 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium?

The InChIKey is NSLFKXDATBXIBC-YUIVFPSGSA-N. The full InChI is InChI=1S/4C23H19N2O.C22H17N2O/c1-14-13-19-18-10-9-16-7-4-5-8-17(16)21(18)26-22(19)20(15(14)2)23-24-11-6-12-25(23)3;1-14-13-15(2)20(23-24-11-6-12-25(23)3)22-19(14)18-10-9-16-7-4-5-8-17(16)21(18)26-22;1-14-8-11-19-18-12-10-16-6-4-5-7-17(16)22(18)26-23(19)21(14)20-13-9-15(2)24-25(20)3;1-14-8-10-19-18-11-9-16-6-4-5-7-17(16)21(18)26-22(19)20(14)23-24-15(2)12-13-25(23)3;1-14-9-11-18-17-12-10-15-6-3-4-7-16(15)21(17)25-22(18)20(14)19-8-5-13-23-24(19)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;1D3;2D3;;.

What are the key properties of 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium?

1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium has a molecular weight of 1689.10 g/mol, XLogP of 25.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium is sourced from PubChem (CID 159003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).