4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile

C29H25N2O+ — CID 163894668

IUPAC4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile
SMILES[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C#N)c2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C29H25N2O/c1-17-15-25(31(5)20(4)19(17)3)26-18(2)14-22(16-30)27-24-13-9-12-23(28(24)32-29(26)27)21-10-7-6-8-11-21/h6-15H,1-5H3/q+1/i3D3,15D
InChIKeyHBUUIBNQJAVWDE-VWJHETFLSA-N
MW421.56 g/mol
LogP6.85
Rot. Bonds3

About 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile

4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile (PubChem CID 163894668) has the molecular formula C29H25N2O+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile
PubChem CID163894668
Molecular FormulaC29H25N2O+
Molecular Weight421.56 g/mol
Exact Mass421.22
IUPAC Name4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile
SMILES[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C#N)c2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C29H25N2O/c1-17-15-25(31(5)20(4)19(17)3)26-18(2)14-22(16-30)27-24-13-9-12-23(28(24)32-29(26)27)21-10-7-6-8-11-21/h6-15H,1-5H3/q+1/i3D3,15D
InChIKeyHBUUIBNQJAVWDE-VWJHETFLSA-N
XLogP6.85
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.85
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

3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 162505778
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4,7-dimethyldibenzofuran-1-carbonitrile
CID 163887829
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
3-deuterio-2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163918960
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile
CID 163784030
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242

Frequently Asked Questions

What is the IUPAC name of 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile?
The IUPAC name of 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile (CID 163894668) is 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile?
The canonical SMILES for 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile is [2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C#N)c2c1oc1c(-c3ccccc3)cccc12.
What is the InChIKey of 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile?
The InChIKey is HBUUIBNQJAVWDE-VWJHETFLSA-N. The full InChI is InChI=1S/C29H25N2O/c1-17-15-25(31(5)20(4)19(17)3)26-18(2)14-22(16-30)27-24-13-9-12-23(28(24)32-29(26)27)21-10-7-6-8-11-21/h6-15H,1-5H3/q+1/i3D3,15D.
What are the key properties of 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile?
4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile has a molecular weight of 421.56 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 163894668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).