7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C30H20FN2O+ — CID 169282870

IUPAC7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)ccc(C#N)c23)[n+](C)c([2H])c1F
InChIInChI=1S/C30H20FN2O/c1-18-7-12-25-28-22(16-32)10-13-24(21-9-8-19-5-3-4-6-20(19)15-21)29(28)34-30(25)27(18)26-14-11-23(31)17-33(26)2/h3-15,17H,1-2H3/q+1/i11D,14D,17D
InChIKeyAOLKQJQNZRDXAQ-XETIFYLOSA-N
MW446.52 g/mol
LogP7.22
Rot. Bonds2

About 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 169282870) has the molecular formula C30H20FN2O+ and a molecular weight of 446.52 g/mol. Its IUPAC name is 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID169282870
Molecular FormulaC30H20FN2O+
Molecular Weight446.52 g/mol
Exact Mass446.17
IUPAC Name7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]c1c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)ccc(C#N)c23)[n+](C)c([2H])c1F
InChIInChI=1S/C30H20FN2O/c1-18-7-12-25-28-22(16-32)10-13-24(21-9-8-19-5-3-4-6-20(19)15-21)29(28)34-30(25)27(18)26-14-11-23(31)17-33(26)2/h3-15,17H,1-2H3/q+1/i11D,14D,17D
InChIKeyAOLKQJQNZRDXAQ-XETIFYLOSA-N
XLogP7.22
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 57.22
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-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 162505778
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581
4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 169283139
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
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-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 169282870) is 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is [2H]c1c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)ccc(C#N)c23)[n+](C)c([2H])c1F.
What is the InChIKey of 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is AOLKQJQNZRDXAQ-XETIFYLOSA-N. The full InChI is InChI=1S/C30H20FN2O/c1-18-7-12-25-28-22(16-32)10-13-24(21-9-8-19-5-3-4-6-20(19)15-21)29(28)34-30(25)27(18)26-14-11-23(31)17-33(26)2/h3-15,17H,1-2H3/q+1/i11D,14D,17D.
What are the key properties of 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile has a molecular weight of 446.52 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 169282870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).