4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

C26H25N2O+ — CID 167357479

IUPAC4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
SMILES[2H]c1cc(C([2H])([2H])[2H])cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(C#N)cc23)[n+]1C
InChIInChI=1S/C26H25N2O/c1-16-10-11-28(3)23(12-16)24-17(2)8-9-20-22-14-18(15-27)13-21(19-6-4-5-7-19)25(22)29-26(20)24/h8-14,19H,4-7H2,1-3H3/q+1/i1D3,11D,19D
InChIKeyGKBUZUYDZOTSEF-ILMMDSAVSA-N
MW386.53 g/mol
LogP6.22
Rot. Bonds3

About 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (PubChem CID 167357479) has the molecular formula C26H25N2O+ and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
PubChem CID167357479
Molecular FormulaC26H25N2O+
Molecular Weight386.53 g/mol
Exact Mass386.23
IUPAC Name4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
SMILES[2H]c1cc(C([2H])([2H])[2H])cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(C#N)cc23)[n+]1C
InChIInChI=1S/C26H25N2O/c1-16-10-11-28(3)23(12-16)24-17(2)8-9-20-22-14-18(15-27)13-21(19-6-4-5-7-19)25(22)29-26(20)24/h8-14,19H,4-7H2,1-3H3/q+1/i1D3,11D,19D
InChIKeyGKBUZUYDZOTSEF-ILMMDSAVSA-N
XLogP6.22
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.22
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

2-[6-(1-deuteriocyclopentyl)-8-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 167357539
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 164797804
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
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
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895
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
4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 167357903
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-carbonitrile
CID 167358145

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?
The IUPAC name of 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (CID 167357479) is 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.
What is the SMILES notation for 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?
The canonical SMILES for 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is [2H]c1cc(C([2H])([2H])[2H])cc(-c2c(C)ccc3c2oc2c(C4([2H])CCCC4)cc(C#N)cc23)[n+]1C.
What is the InChIKey of 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?
The InChIKey is GKBUZUYDZOTSEF-ILMMDSAVSA-N. The full InChI is InChI=1S/C26H25N2O/c1-16-10-11-28(3)23(12-16)24-17(2)8-9-20-22-14-18(15-27)13-21(19-6-4-5-7-19)25(22)29-26(20)24/h8-14,19H,4-7H2,1-3H3/q+1/i1D3,11D,19D.
What are the key properties of 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?
4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile has a molecular weight of 386.53 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuteriocyclopentyl)-6-[6-deuterio-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is sourced from PubChem (CID 167357479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).