2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H23FNO2+ — CID 166051333

IUPAC2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CCOc2cccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
InChIInChI=1S/C28H23FNO2/c1-17-11-12-20-21-13-14-22(29)26(19-7-5-10-24-18(19)8-6-16-31-24)28(21)32-27(20)25(17)23-9-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1/i8D2
InChIKeyYOFUNSJYPJKJKG-MGVXTIMCSA-N
MW426.51 g/mol
LogP6.52
Rot. Bonds2

About 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051333) has the molecular formula C28H23FNO2+ and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051333
Molecular FormulaC28H23FNO2+
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C1([2H])CCOc2cccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
InChIInChI=1S/C28H23FNO2/c1-17-11-12-20-21-13-14-22(29)26(19-7-5-10-24-18(19)8-6-16-31-24)28(21)32-27(20)25(17)23-9-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1/i8D2
InChIKeyYOFUNSJYPJKJKG-MGVXTIMCSA-N
XLogP6.52
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.52
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

2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051684
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
4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
CID 166051451
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051656
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051847
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
2-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051410
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051333) is 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CCOc2cccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.
What is the InChIKey of 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is YOFUNSJYPJKJKG-MGVXTIMCSA-N. The full InChI is InChI=1S/C28H23FNO2/c1-17-11-12-20-21-13-14-22(29)26(19-7-5-10-24-18(19)8-6-16-31-24)28(21)32-27(20)25(17)23-9-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1/i8D2.
What are the key properties of 2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 426.51 g/mol, XLogP of 6.52, 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-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).