4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C24H23N2O+ — CID 154616164

IUPAC4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]C([2H])(c1ccc(C#N)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12)C(C)C
InChIInChI=1S/C24H23N2O/c1-15(2)13-17-9-10-18(14-25)22-19-11-8-16(3)21(24(19)27-23(17)22)20-7-5-6-12-26(20)4/h5-12,15H,13H2,1-4H3/q+1/i13D2
InChIKeyNPDNKZXEQUKYBJ-KLTYLHELSA-N
MW357.47 g/mol
LogP5.46
Rot. Bonds3

About 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 154616164) has the molecular formula C24H23N2O+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID154616164
Molecular FormulaC24H23N2O+
Molecular Weight357.47 g/mol
Exact Mass357.19
IUPAC Name4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILES[2H]C([2H])(c1ccc(C#N)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12)C(C)C
InChIInChI=1S/C24H23N2O/c1-15(2)13-17-9-10-18(14-25)22-19-11-8-16(3)21(24(19)27-23(17)22)20-7-5-6-12-26(20)4/h5-12,15H,13H2,1-4H3/q+1/i13D2
InChIKeyNPDNKZXEQUKYBJ-KLTYLHELSA-N
XLogP5.46
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.46
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

7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
CID 170253885
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 154616164) is 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is [2H]C([2H])(c1ccc(C#N)c2c1oc1c(-c3cccc[n+]3C)c(C)ccc12)C(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is NPDNKZXEQUKYBJ-KLTYLHELSA-N. The full InChI is InChI=1S/C24H23N2O/c1-15(2)13-17-9-10-18(14-25)22-19-11-8-16(3)21(24(19)27-23(17)22)20-7-5-6-12-26(20)4/h5-12,15H,13H2,1-4H3/q+1/i13D2.
What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile has a molecular weight of 357.47 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 154616164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).