6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

C31H29N2O+ — CID 162505927

IUPAC6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C(C)C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H]
InChIInChI=1S/C31H29N2O/c1-18(2)24-15-27(33(6)17-21(24)5)29-20(4)12-19(3)28-26-14-22(16-32)13-25(30(26)34-31(28)29)23-10-8-7-9-11-23/h7-15,17-18H,1-6H3/q+1/i7D,8D,9D,10D,11D
InChIKeyWLTARQMXJGMKEU-RAGZBHKVSA-N
MW450.62 g/mol
LogP7.66
Rot. Bonds3

About 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (PubChem CID 162505927) has the molecular formula C31H29N2O+ and a molecular weight of 450.62 g/mol. Its IUPAC name is 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
PubChem CID162505927
Molecular FormulaC31H29N2O+
Molecular Weight450.62 g/mol
Exact Mass450.26
IUPAC Name6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C(C)C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H]
InChIInChI=1S/C31H29N2O/c1-18(2)24-15-27(33(6)17-21(24)5)29-20(4)12-19(3)28-26-14-22(16-32)13-25(30(26)34-31(28)29)23-10-8-7-9-11-23/h7-15,17-18H,1-6H3/q+1/i7D,8D,9D,10D,11D
InChIKeyWLTARQMXJGMKEU-RAGZBHKVSA-N
XLogP7.66
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.66
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-(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
7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 162505969
6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505788
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
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-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 148907689
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
CID 170253621

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The IUPAC name of 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (CID 162505927) is 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C(C)C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H].
What is the InChIKey of 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The InChIKey is WLTARQMXJGMKEU-RAGZBHKVSA-N. The full InChI is InChI=1S/C31H29N2O/c1-18(2)24-15-27(33(6)17-21(24)5)29-20(4)12-19(3)28-26-14-22(16-32)13-25(30(26)34-31(28)29)23-10-8-7-9-11-23/h7-15,17-18H,1-6H3/q+1/i7D,8D,9D,10D,11D.
What are the key properties of 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile has a molecular weight of 450.62 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 162505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).