bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

C137H112N12O6+6 — CID 157112622

IUPACbis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
SMILESCc1cc2c(oc3c4ccccc4ccc23)c(-c2nccc[n+]2C)c1C.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1nccc[n+]1C.Cc1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1
InChIInChI=1S/5C23H19N2O.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;2*1-14-12-24-23(25(3)13-14)20-15(2)8-10-19-18-11-9-16-6-4-5-7-17(16)21(18)26-22(19)20;2*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;1-14-8-10-18-17-11-9-15-6-3-4-7-16(15)20(17)25-21(18)19(14)22-23-12-5-13-24(22)2/h5*4-13H,1-3H3;3-13H,1-2H3/q6*+1/i;1D3;;;;
InChIKeyLOZBKYBWEXYYGM-OXNJQWINSA-N
MW2025.50 g/mol
LogP31.15
Rot. Bonds7

About bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium

bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (PubChem CID 157112622) has the molecular formula C137H112N12O6+6 and a molecular weight of 2025.50 g/mol. Its IUPAC name is bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.

Molecular Properties

Compound Namebis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
PubChem CID157112622
Molecular FormulaC137H112N12O6+6
Molecular Weight2025.50 g/mol
Exact Mass2023.90
IUPAC Namebis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
SMILESCc1cc2c(oc3c4ccccc4ccc23)c(-c2nccc[n+]2C)c1C.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1nccc[n+]1C.Cc1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1
InChIInChI=1S/5C23H19N2O.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;2*1-14-12-24-23(25(3)13-14)20-15(2)8-10-19-18-11-9-16-6-4-5-7-17(16)21(18)26-22(19)20;2*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;1-14-8-10-18-17-11-9-15-6-3-4-7-16(15)20(17)25-21(18)19(14)22-23-12-5-13-24(22)2/h5*4-13H,1-3H3;3-13H,1-2H3/q6*+1/i;1D3;;;;
InChIKeyLOZBKYBWEXYYGM-OXNJQWINSA-N
XLogP31.15
TPSA179.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.50
LogP ≤ 531.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium with MolForge

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Related Compounds

4-(4-Dibenzofuran-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262060
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262094
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262098
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262591
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262806
4-(4-Dibenzofuran-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262913
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263242
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263311
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263321
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263325
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263391
4-(4-Dibenzofuran-2-ylphenyl)-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263451

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The IUPAC name of bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium (CID 157112622) is bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium.
What is the SMILES notation for bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The canonical SMILES for bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is Cc1cc2c(oc3c4ccccc4ccc23)c(-c2nccc[n+]2C)c1C.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)n1.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1nccc[n+]1C.Cc1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)ccc3c2oc2c4ccccc4ccc32)[n+](C)c1.
What is the InChIKey of bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
The InChIKey is LOZBKYBWEXYYGM-OXNJQWINSA-N. The full InChI is InChI=1S/5C23H19N2O.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;2*1-14-12-24-23(25(3)13-14)20-15(2)8-10-19-18-11-9-16-6-4-5-7-17(16)21(18)26-22(19)20;2*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;1-14-8-10-18-17-11-9-15-6-3-4-7-16(15)20(17)25-21(18)19(14)22-23-12-5-13-24(22)2/h5*4-13H,1-3H3;3-13H,1-2H3/q6*+1/i;1D3;;;;.
What are the key properties of bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium?
bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium has a molecular weight of 2025.50 g/mol, XLogP of 31.15, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium);1,5-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-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrimidin-1-ium is sourced from PubChem (CID 157112622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).