6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

C23H21N2O+ — CID 164777929

IUPAC6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
SMILES[2H]c1cc(C([2H])(C)C)cc(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+]1C
InChIInChI=1S/C23H21N2O/c1-14(2)16-10-11-25(4)19(12-16)21-15(3)8-9-18-22-17(13-24)6-5-7-20(22)26-23(18)21/h5-12,14H,1-4H3/q+1/i11D,14D
InChIKeyNFNRJVVHKLMKBW-LRBQDCOWSA-N
MW343.45 g/mol
LogP5.38
Rot. Bonds2

About 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (PubChem CID 164777929) has the molecular formula C23H21N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
PubChem CID164777929
Molecular FormulaC23H21N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
SMILES[2H]c1cc(C([2H])(C)C)cc(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+]1C
InChIInChI=1S/C23H21N2O/c1-14(2)16-10-11-25(4)19(12-16)21-15(3)8-9-18-22-17(13-24)6-5-7-20(22)26-23(18)21/h5-12,14H,1-4H3/q+1/i11D,14D
InChIKeyNFNRJVVHKLMKBW-LRBQDCOWSA-N
XLogP5.38
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.38
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-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile
CID 164777915
6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 163568438
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849310
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
CID 164778803
6-(5-deuterio-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile;5-deuterio-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 163780357
4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 159837594
2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708262
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
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729

Frequently Asked Questions

What is the IUPAC name of 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?
The IUPAC name of 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (CID 164777929) is 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?
The canonical SMILES for 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is [2H]c1cc(C([2H])(C)C)cc(-c2c(C)ccc3c2oc2cccc(C#N)c23)[n+]1C.
What is the InChIKey of 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?
The InChIKey is NFNRJVVHKLMKBW-LRBQDCOWSA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)16-10-11-25(4)19(12-16)21-15(3)8-9-18-22-17(13-24)6-5-7-20(22)26-23(18)21/h5-12,14H,1-4H3/q+1/i11D,14D.
What are the key properties of 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?
6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile has a molecular weight of 343.45 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 164777929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).