4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium

C103H88F4N10O4+4 — CID 157055471

IUPAC4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium
SMILESCc1cc(-c2cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)cn2)cc(C)n1.Cc1cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)cc(C)n1.Cc1cc(C)cc(-c2cc(-c3cc4c(cc3C)oc3cc(F)ccc34)[n+](C)cn2)c1.Cc1cc(C)cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)c1
InChIInChI=1S/C26H23FN3O.2C26H22FN2O.C25H21FN3O/c1-14-8-21-20-7-6-19(27)11-24(20)31-26(21)25(17(14)4)23-12-22(28-13-30(23)5)18-9-15(2)29-16(3)10-18;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-22-20-6-5-19(27)11-26(20)30-25(22)10-17(21)3;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-26-22(10-17(21)3)20-6-5-19(27)11-25(20)30-26;1-14-7-21-19-6-5-18(26)10-24(19)30-25(21)11-20(14)23-12-22(27-13-29(23)4)17-8-15(2)28-16(3)9-17/h6-13H,1-5H3;2*5-14H,1-4H3;5-13H,1-4H3/q4*+1
InChIKeyCLFIKGMCXJCYAG-UHFFFAOYSA-N
MW1605.89 g/mol
LogP23.91
Rot. Bonds8

About 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium

4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium (PubChem CID 157055471) has the molecular formula C103H88F4N10O4+4 and a molecular weight of 1605.89 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium
PubChem CID157055471
Molecular FormulaC103H88F4N10O4+4
Molecular Weight1605.89 g/mol
Exact Mass1604.69
IUPAC Name4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium
SMILESCc1cc(-c2cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)cn2)cc(C)n1.Cc1cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)cc(C)n1.Cc1cc(C)cc(-c2cc(-c3cc4c(cc3C)oc3cc(F)ccc34)[n+](C)cn2)c1.Cc1cc(C)cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)c1
InChIInChI=1S/C26H23FN3O.2C26H22FN2O.C25H21FN3O/c1-14-8-21-20-7-6-19(27)11-24(20)31-26(21)25(17(14)4)23-12-22(28-13-30(23)5)18-9-15(2)29-16(3)10-18;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-22-20-6-5-19(27)11-26(20)30-25(22)10-17(21)3;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-26-22(10-17(21)3)20-6-5-19(27)11-25(20)30-26;1-14-7-21-19-6-5-18(26)10-24(19)30-25(21)11-20(14)23-12-22(27-13-29(23)4)17-8-15(2)28-16(3)9-17/h6-13H,1-5H3;2*5-14H,1-4H3;5-13H,1-4H3/q4*+1
InChIKeyCLFIKGMCXJCYAG-UHFFFAOYSA-N
XLogP23.91
TPSA145.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001605.89
LogP ≤ 523.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

[4-deuterio-6-fluoro-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-7-yl]-trimethylsilane
CID 162494243
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
[1,6-dimethyl-2-(2-methyldibenzofuran-3-yl)quinolin-1-ium-4-yl]-trimethylsilane;[1,6-dimethyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-4-yl]-trimethylsilane;[1,6-dimethyl-2-(2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)quinolin-1-ium-4-yl]-trimethylsilane
CID 163587086
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane
CID 163542204
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
CID 170251676
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 159104702

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium?
The IUPAC name of 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium (CID 157055471) is 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium?
The canonical SMILES for 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium is Cc1cc(-c2cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)cn2)cc(C)n1.Cc1cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)cc(C)n1.Cc1cc(C)cc(-c2cc(-c3cc4c(cc3C)oc3cc(F)ccc34)[n+](C)cn2)c1.Cc1cc(C)cc(-c2cc(-c3cc4oc5cc(F)ccc5c4cc3C)[n+](C)cn2)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium?
The InChIKey is CLFIKGMCXJCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN3O.2C26H22FN2O.C25H21FN3O/c1-14-8-21-20-7-6-19(27)11-24(20)31-26(21)25(17(14)4)23-12-22(28-13-30(23)5)18-9-15(2)29-16(3)10-18;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-22-20-6-5-19(27)11-26(20)30-25(22)10-17(21)3;1-15-7-16(2)9-18(8-15)23-13-24(29(4)14-28-23)21-12-26-22(10-17(21)3)20-6-5-19(27)11-25(20)30-26;1-14-7-21-19-6-5-18(26)10-24(19)30-25(21)11-20(14)23-12-22(27-13-29(23)4)17-8-15(2)28-16(3)9-17/h6-13H,1-5H3;2*5-14H,1-4H3;5-13H,1-4H3/q4*+1.
What are the key properties of 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium?
4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium has a molecular weight of 1605.89 g/mol, XLogP of 23.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium is sourced from PubChem (CID 157055471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).