3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium

C122H112N8O4+4 — CID 163691972

About 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium

3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (PubChem CID 163691972) has the molecular formula C122H112N8O4+4 and a molecular weight of 1772.40 g/mol. Its IUPAC name is 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• PubChem CID: 163691972
• Molecular Formula: C122H112N8O4+4
• Molecular Weight: 1772.40 g/mol
• Exact Mass: 1770.99
• IUPAC Name: 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• SMILES: [2H]C([2H])(c1cc(C)[n+](C)c(-c2c(C)cc(-c3ccccc3)c3c2oc2ccc([N+]#[C-])cc23)c1)C(C)C.[2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc(-c3ccccc3)c([N+]#[C-])cc12.[2H]c1c(C([2H])([2H])C(C)C)c([2H])c(-c2c(C)cc(-c3ccccc3)c3c2oc2ccc([N+]#[C-])cc23)[n+](C)c1C.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc(-c3ccccc3)c([N+]#[C-])cc12
• InChI: InChI=1S/3C31H29N2O.C29H25N2O/c1-18(2)24-16-28(33(7)21(5)20(24)4)30-19(3)13-14-23-26-15-27(32-6)25(17-29(26)34-31(23)30)22-11-9-8-10-12-22;2*1-19(2)14-22-16-21(4)33(6)27(17-22)29-20(3)15-25(23-10-8-7-9-11-23)30-26-18-24(32-5)12-13-28(26)34-31(29)30;1-17-12-13-22-24-15-25(30-5)23(21-10-8-7-9-11-21)16-27(24)32-29(22)28(17)26-14-18(2)19(3)20(4)31(26)6/h8-18H,1-5,7H3;2*7-13,15-19H,14H2,1-4,6H3;7-16H,1-4,6H3/q4*+1/i1D3,4D3,16D,18D;14D2,16D,17D;14D2;3D3,14D
• InChIKey: ZPIDOKPAZQSNPN-LDTSMYLXSA-N
• XLogP: 32.09
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1772.40
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The IUPAC name of 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (CID 163691972) is 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

What is the SMILES notation for 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The canonical SMILES for 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is [2H]C([2H])(c1cc(C)[n+](C)c(-c2c(C)cc(-c3ccccc3)c3c2oc2ccc([N+]#[C-])cc23)c1)C(C)C.[2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc(-c3ccccc3)c([N+]#[C-])cc12.[2H]c1c(C([2H])([2H])C(C)C)c([2H])c(-c2c(C)cc(-c3ccccc3)c3c2oc2ccc([N+]#[C-])cc23)[n+](C)c1C.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc(-c3ccccc3)c([N+]#[C-])cc12.

What is the InChIKey of 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The InChIKey is ZPIDOKPAZQSNPN-LDTSMYLXSA-N. The full InChI is InChI=1S/3C31H29N2O.C29H25N2O/c1-18(2)24-16-28(33(7)21(5)20(24)4)30-19(3)13-14-23-26-15-27(32-6)25(17-29(26)34-31(23)30)22-11-9-8-10-12-22;2*1-19(2)14-22-16-21(4)33(6)27(17-22)29-20(3)15-25(23-10-8-7-9-11-23)30-26-18-24(32-5)12-13-28(26)34-31(29)30;1-17-12-13-22-24-15-25(30-5)23(21-10-8-7-9-11-21)16-27(24)32-29(22)28(17)26-14-18(2)19(3)20(4)31(26)6/h8-18H,1-5,7H3;2*7-13,15-19H,14H2,1-4,6H3;7-16H,1-4,6H3/q4*+1/i1D3,4D3,16D,18D;14D2,16D,17D;14D2;3D3,14D.

What are the key properties of 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium has a molecular weight of 1772.40 g/mol, XLogP of 32.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 163691972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).