2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H24NOS+ — CID 166051847

IUPAC2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CCSc2cccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
InChIInChI=1S/C28H24NOS/c1-18-14-15-23-22-10-5-9-21(19-8-6-13-25-20(19)11-7-17-31-25)27(22)30-28(23)26(18)24-12-3-4-16-29(24)2/h3-6,8-10,12-16H,7,11,17H2,1-2H3/q+1/i11D2
InChIKeyPAIQANOXXYLSDU-ZWGOZCLVSA-N
MW424.59 g/mol
LogP7.09
Rot. Bonds2

About 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051847) has the molecular formula C28H24NOS+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051847
Molecular FormulaC28H24NOS+
Molecular Weight424.59 g/mol
Exact Mass424.17
IUPAC Name2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CCSc2cccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
InChIInChI=1S/C28H24NOS/c1-18-14-15-23-22-10-5-9-21(19-8-6-13-25-20(19)11-7-17-31-25)27(22)30-28(23)26(18)24-12-3-4-16-29(24)2/h3-6,8-10,12-16H,7,11,17H2,1-2H3/q+1/i11D2
InChIKeyPAIQANOXXYLSDU-ZWGOZCLVSA-N
XLogP7.09
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
1-methyl-2-[3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethyl-2-benzosilol-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051592
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051839
2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051705
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051333
4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
CID 166051936
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051847) is 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CCSc2cccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.
What is the InChIKey of 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is PAIQANOXXYLSDU-ZWGOZCLVSA-N. The full InChI is InChI=1S/C28H24NOS/c1-18-14-15-23-22-10-5-9-21(19-8-6-13-25-20(19)11-7-17-31-25)27(22)30-28(23)26(18)24-12-3-4-16-29(24)2/h3-6,8-10,12-16H,7,11,17H2,1-2H3/q+1/i11D2.
What are the key properties of 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 424.59 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).