4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

C113H94N8O4+4 — CID 163514896

IUPAC4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c1C.[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C29H25N2O.3C28H23N2O/c1-18(2)21-15-16-31(5)25(17-21)26-19(3)11-12-22-23-13-14-24(30-4)27(29(23)32-28(22)26)20-9-7-6-8-10-20;1-17-12-16-24(30(5)19(17)3)25-18(2)11-13-21-22-14-15-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-21-22-13-14-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-11-12-21-22-13-14-23(29-4)26(20-9-7-6-8-10-20)28(22)31-27(21)25(17)24-15-18(2)19(3)16-30(24)5/h6-18H,1-3,5H3;3*6-16H,1-3,5H3/q4*+1/i18D;1D3;;3D3
InChIKeyDRQGGTROGYCVTG-KVEUCHPDSA-N
MW1635.09 g/mol
LogP29.39
Rot. Bonds11

About 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (PubChem CID 163514896) has the molecular formula C113H94N8O4+4 and a molecular weight of 1635.09 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
PubChem CID163514896
Molecular FormulaC113H94N8O4+4
Molecular Weight1635.09 g/mol
Exact Mass1633.78
IUPAC Name4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c1C.[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C29H25N2O.3C28H23N2O/c1-18(2)21-15-16-31(5)25(17-21)26-19(3)11-12-22-23-13-14-24(30-4)27(29(23)32-28(22)26)20-9-7-6-8-10-20;1-17-12-16-24(30(5)19(17)3)25-18(2)11-13-21-22-14-15-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-21-22-13-14-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-11-12-21-22-13-14-23(29-4)26(20-9-7-6-8-10-20)28(22)31-27(21)25(17)24-15-18(2)19(3)16-30(24)5/h6-18H,1-3,5H3;3*6-16H,1-3,5H3/q4*+1/i18D;1D3;;3D3
InChIKeyDRQGGTROGYCVTG-KVEUCHPDSA-N
XLogP29.39
TPSA85.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001635.09
LogP ≤ 529.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium with MolForge

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Related Compounds

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163956702
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-propan-2-ylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163928610
6-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163557240
2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163857215
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 163598520
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163804878
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (CID 163514896) is 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c1C.[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The InChIKey is DRQGGTROGYCVTG-KVEUCHPDSA-N. The full InChI is InChI=1S/C29H25N2O.3C28H23N2O/c1-18(2)21-15-16-31(5)25(17-21)26-19(3)11-12-22-23-13-14-24(30-4)27(29(23)32-28(22)26)20-9-7-6-8-10-20;1-17-12-16-24(30(5)19(17)3)25-18(2)11-13-21-22-14-15-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-21-22-13-14-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20;1-17-11-12-21-22-13-14-23(29-4)26(20-9-7-6-8-10-20)28(22)31-27(21)25(17)24-15-18(2)19(3)16-30(24)5/h6-18H,1-3,5H3;3*6-16H,1-3,5H3/q4*+1/i18D;1D3;;3D3.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium has a molecular weight of 1635.09 g/mol, XLogP of 29.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163514896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).