4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C25H24FN2O+ — CID 164778692

IUPAC4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc([N+]#[C-])cc2oc3c(-c4cc(C([2H])([2H])C(C)C)c(F)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C25H24FN2O/c1-14(2)9-17-11-21(28(6)13-20(17)26)24-15(3)7-8-19-23-16(4)10-18(27-5)12-22(23)29-25(19)24/h7-8,10-14H,9H2,1-4,6H3/q+1/i4D3,9D2
InChIKeySYWWABWPSVSCNZ-VVLWYDDRSA-N
MW392.51 g/mol
LogP6.58
Rot. Bonds4

About 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164778692) has the molecular formula C25H24FN2O+ and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164778692
Molecular FormulaC25H24FN2O+
Molecular Weight392.51 g/mol
Exact Mass392.22
IUPAC Name4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc([N+]#[C-])cc2oc3c(-c4cc(C([2H])([2H])C(C)C)c(F)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C25H24FN2O/c1-14(2)9-17-11-21(28(6)13-20(17)26)24-15(3)7-8-19-23-16(4)10-18(27-5)12-22(23)29-25(19)24/h7-8,10-14H,9H2,1-4,6H3/q+1/i4D3,9D2
InChIKeySYWWABWPSVSCNZ-VVLWYDDRSA-N
XLogP6.58
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778741
2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163806644
3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 163862881
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778687
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163747269
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164778692) is 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cc([N+]#[C-])cc2oc3c(-c4cc(C([2H])([2H])C(C)C)c(F)c[n+]4C)c(C)ccc3c12.
What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is SYWWABWPSVSCNZ-VVLWYDDRSA-N. The full InChI is InChI=1S/C25H24FN2O/c1-14(2)9-17-11-21(28(6)13-20(17)26)24-15(3)7-8-19-23-16(4)10-18(27-5)12-22(23)29-25(19)24/h7-8,10-14H,9H2,1-4,6H3/q+1/i4D3,9D2.
What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 392.51 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164778692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).