6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile

C33H24FN2O+ — CID 169283148

IUPAC6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c(C([2H])([2H])[2H])c(F)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cc(C#N)cc12
InChIInChI=1S/C33H24FN2O/c1-20-12-13-26-28-16-22(18-35)15-27(25-11-7-10-24(17-25)23-8-5-4-6-9-23)32(28)37-33(26)31(20)30-14-21(2)29(34)19-36(30)3/h4-17,19H,1-3H3/q+1/i2D3,14D,19D
InChIKeyOALPQKKRPDFTEV-UGIQSAQYSA-N
MW488.60 g/mol
LogP8.04
Rot. Bonds4

About 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile

6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile (PubChem CID 169283148) has the molecular formula C33H24FN2O+ and a molecular weight of 488.60 g/mol. Its IUPAC name is 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
PubChem CID169283148
Molecular FormulaC33H24FN2O+
Molecular Weight488.60 g/mol
Exact Mass488.22
IUPAC Name6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c(C([2H])([2H])[2H])c(F)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cc(C#N)cc12
InChIInChI=1S/C33H24FN2O/c1-20-12-13-26-28-16-22(18-35)15-27(25-11-7-10-24(17-25)23-8-5-4-6-9-23)32(28)37-33(26)31(20)30-14-21(2)29(34)19-36(30)3/h4-17,19H,1-3H3/q+1/i2D3,14D,19D
InChIKeyOALPQKKRPDFTEV-UGIQSAQYSA-N
XLogP8.04
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 58.04
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

6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 169283066
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282786
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505898
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
CID 162505747
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile?
The IUPAC name of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile (CID 169283148) is 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile is [2H]c1c(C([2H])([2H])[2H])c(F)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cc(C#N)cc12.
What is the InChIKey of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile?
The InChIKey is OALPQKKRPDFTEV-UGIQSAQYSA-N. The full InChI is InChI=1S/C33H24FN2O/c1-20-12-13-26-28-16-22(18-35)15-27(25-11-7-10-24(17-25)23-8-5-4-6-9-23)32(28)37-33(26)31(20)30-14-21(2)29(34)19-36(30)3/h4-17,19H,1-3H3/q+1/i2D3,14D,19D.
What are the key properties of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile?
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile has a molecular weight of 488.60 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 169283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).