bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium

C70H55N6O3S+3 — CID 161184179

IUPACbis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3sccc3nc[n+]2C)ccc2c1oc1cc3ccccc3cc12.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1
InChIInChI=1S/C24H17N2OS.2C23H19N2O/c1-14-17(22-24-20(9-10-28-24)25-13-26(22)2)7-8-18-19-11-15-5-3-4-6-16(15)12-21(19)27-23(14)18;2*1-14-10-21(25(3)13-24-14)18-8-9-19-20-11-16-6-4-5-7-17(16)12-22(20)26-23(19)15(18)2/h3-13H,1-2H3;2*4-13H,1-3H3/q3*+1
InChIKeyLCYHKDFJQAWLID-UHFFFAOYSA-N
MW1060.32 g/mol
LogP16.63
Rot. Bonds3

About bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium

bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium (PubChem CID 161184179) has the molecular formula C70H55N6O3S+3 and a molecular weight of 1060.32 g/mol. Its IUPAC name is bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Namebis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium
PubChem CID161184179
Molecular FormulaC70H55N6O3S+3
Molecular Weight1060.32 g/mol
Exact Mass1059.40
IUPAC Namebis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3sccc3nc[n+]2C)ccc2c1oc1cc3ccccc3cc12.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1
InChIInChI=1S/C24H17N2OS.2C23H19N2O/c1-14-17(22-24-20(9-10-28-24)25-13-26(22)2)7-8-18-19-11-15-5-3-4-6-16(15)12-21(19)27-23(14)18;2*1-14-10-21(25(3)13-24-14)18-8-9-19-20-11-16-6-4-5-7-17(16)12-22(20)26-23(19)15(18)2/h3-13H,1-2H3;2*4-13H,1-3H3/q3*+1
InChIKeyLCYHKDFJQAWLID-UHFFFAOYSA-N
XLogP16.63
TPSA89.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.32
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium with MolForge

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Related Compounds

bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
CID 161027971
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
CID 170251676
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863
1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
CID 140827648
8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]quinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]isoquinoline;8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-g]isoquinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]quinoline;3-methyl-4-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 161282244
9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
CID 157100700
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
4-chloro-3-methylthieno[3,2-d]pyrimidin-3-ium
CID 123457238
2-(2-methyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829634
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium?
The IUPAC name of bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium (CID 161184179) is bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium?
The canonical SMILES for bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium is Cc1c(-c2c3sccc3nc[n+]2C)ccc2c1oc1cc3ccccc3cc12.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4cc5ccccc5cc43)c2C)[n+](C)cn1.
What is the InChIKey of bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium?
The InChIKey is LCYHKDFJQAWLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2OS.2C23H19N2O/c1-14-17(22-24-20(9-10-28-24)25-13-26(22)2)7-8-18-19-11-15-5-3-4-6-16(15)12-21(19)27-23(14)18;2*1-14-10-21(25(3)13-24-14)18-8-9-19-20-11-16-6-4-5-7-17(16)12-22(20)26-23(19)15(18)2/h3-13H,1-2H3;2*4-13H,1-3H3/q3*+1.
What are the key properties of bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium?
bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium has a molecular weight of 1060.32 g/mol, XLogP of 16.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 161184179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).