bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

C114H93N10O5+5 — CID 158849014

About bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (PubChem CID 158849014) has the molecular formula C114H93N10O5+5 and a molecular weight of 1686.08 g/mol. Its IUPAC name is bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.

Molecular Properties

• Compound Name: bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
• PubChem CID: 158849014
• Molecular Formula: C114H93N10O5+5
• Molecular Weight: 1686.08 g/mol
• Exact Mass: 1684.75
• IUPAC Name: bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
• SMILES: Cc1c(-c2nccc[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)n1.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)n1.Cc1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1
• InChI: InChI=1S/4C23H19N2O.C22H17N2O/c2*1-14-12-24-23(25(3)13-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21;2*1-14-12-13-25(3)23(24-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21;1-14-15-8-3-4-9-16(15)20-17-10-5-6-11-18(17)25-21(20)19(14)22-23-12-7-13-24(22)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i1D3
• InChIKey: BNURMVYFSADEJW-HCUZFQMISA-N
• XLogP: 25.90
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1686.08
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 bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?

The IUPAC name of bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (CID 158849014) is bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.

What is the SMILES notation for bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?

The canonical SMILES for bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is Cc1c(-c2nccc[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)n1.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)n1.Cc1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.

What is the InChIKey of bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?

The InChIKey is BNURMVYFSADEJW-HCUZFQMISA-N. The full InChI is InChI=1S/4C23H19N2O.C22H17N2O/c2*1-14-12-24-23(25(3)13-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21;2*1-14-12-13-25(3)23(24-14)20-15(2)16-8-4-5-9-17(16)21-18-10-6-7-11-19(18)26-22(20)21;1-14-15-8-3-4-9-16(15)20-17-10-5-6-11-18(17)25-21(20)19(14)22-23-12-7-13-24(22)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i1D3;;;;.

What are the key properties of bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?

bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium has a molecular weight of 1686.08 g/mol, XLogP of 25.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is sourced from PubChem (CID 158849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).