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

C84H68N8O4+4 — CID 163780357

IUPAC6-(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
SMILES[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])cccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2ccc([N+]#[C-])cc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cccc(C#N)c23)cc1C
InChIInChI=1S/4C21H17N2O/c1-13-9-10-23(4)18(11-13)20-14(2)5-7-17-16-8-6-15(22-3)12-19(16)24-21(17)20;1-13-9-10-23(4)18(11-13)20-14(2)5-7-16-17-12-15(22-3)6-8-19(17)24-21(16)20;1-13-10-11-23(4)18(12-13)19-14(2)8-9-16-15-6-5-7-17(22-3)20(15)24-21(16)19;1-13-9-10-23(3)17(11-13)19-14(2)7-8-16-20-15(12-22)5-4-6-18(20)24-21(16)19/h3*5-12H,1-2,4H3;4-11H,1-3H3/q4*+1/i2*9D;10D;9D
InChIKeyUIBSXUGFEFWMHC-WRKLZKEASA-N
MW1257.54 g/mol
LogP20.30
Rot. Bonds4

About 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

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 (PubChem CID 163780357) has the molecular formula C84H68N8O4+4 and a molecular weight of 1257.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID163780357
Molecular FormulaC84H68N8O4+4
Molecular Weight1257.54 g/mol
Exact Mass1256.56
IUPAC Name6-(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
SMILES[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])cccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2ccc([N+]#[C-])cc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cccc(C#N)c23)cc1C
InChIInChI=1S/4C21H17N2O/c1-13-9-10-23(4)18(11-13)20-14(2)5-7-17-16-8-6-15(22-3)12-19(16)24-21(17)20;1-13-9-10-23(4)18(11-13)20-14(2)5-7-16-17-12-15(22-3)6-8-19(17)24-21(16)20;1-13-10-11-23(4)18(12-13)19-14(2)8-9-16-15-6-5-7-17(22-3)20(15)24-21(16)19;1-13-9-10-23(3)17(11-13)19-14(2)7-8-16-20-15(12-22)5-4-6-18(20)24-21(16)19/h3*5-12H,1-2,4H3;4-11H,1-3H3/q4*+1/i2*9D;10D;9D
InChIKeyUIBSXUGFEFWMHC-WRKLZKEASA-N
XLogP20.30
TPSA104.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.54
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 161349091
2-(2,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,4-dimethylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 157245103
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384
4,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(4-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(4-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 157093255
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
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
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 164777929
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])cccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2ccc([N+]#[C-])cc23)cc1C.[2H]c1c[n+](C)c(-c2c(C)ccc3c2oc2cccc(C#N)c23)cc1C.
What is the InChIKey of 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?
The InChIKey is UIBSXUGFEFWMHC-WRKLZKEASA-N. The full InChI is InChI=1S/4C21H17N2O/c1-13-9-10-23(4)18(11-13)20-14(2)5-7-17-16-8-6-15(22-3)12-19(16)24-21(17)20;1-13-9-10-23(4)18(11-13)20-14(2)5-7-16-17-12-15(22-3)6-8-19(17)24-21(16)20;1-13-10-11-23(4)18(12-13)19-14(2)8-9-16-15-6-5-7-17(22-3)20(15)24-21(16)19;1-13-9-10-23(3)17(11-13)19-14(2)7-8-16-20-15(12-22)5-4-6-18(20)24-21(16)19/h3*5-12H,1-2,4H3;4-11H,1-3H3/q4*+1/i2*9D;10D;9D.
What are the key properties of 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?
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 has a molecular weight of 1257.54 g/mol, XLogP of 20.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163780357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).