2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H24NOSe+ — CID 166051510

IUPAC2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CC[Se]c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21
InChIInChI=1S/C28H24NOSe/c1-18-14-15-22-20-10-6-11-21(23-12-5-8-19-9-7-17-31-28(19)23)26(20)30-27(22)25(18)24-13-3-4-16-29(24)2/h3-6,8,10-16H,7,9,17H2,1-2H3/q+1/i9D2
InChIKeyABUBTCXWTCUOFF-KNXIQCGSSA-N
MW471.48 g/mol
LogP5.75
Rot. Bonds2

About 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051510) has the molecular formula C28H24NOSe+ and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051510
Molecular FormulaC28H24NOSe+
Molecular Weight471.48 g/mol
Exact Mass472.11
IUPAC Name2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CC[Se]c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21
InChIInChI=1S/C28H24NOSe/c1-18-14-15-22-20-10-6-11-21(23-12-5-8-19-9-7-17-31-28(19)23)26(20)30-27(22)25(18)24-13-3-4-16-29(24)2/h3-6,8,10-16H,7,9,17H2,1-2H3/q+1/i9D2
InChIKeyABUBTCXWTCUOFF-KNXIQCGSSA-N
XLogP5.75
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
CID 166051936
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
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-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051950
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051847
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052140
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-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050981
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-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051510) is 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CC[Se]c2c(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21.
What is the InChIKey of 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is ABUBTCXWTCUOFF-KNXIQCGSSA-N. The full InChI is InChI=1S/C28H24NOSe/c1-18-14-15-22-20-10-6-11-21(23-12-5-8-19-9-7-17-31-28(19)23)26(20)30-27(22)25(18)24-13-3-4-16-29(24)2/h3-6,8,10-16H,7,9,17H2,1-2H3/q+1/i9D2.
What are the key properties of 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 471.48 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).