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

C124H114N8O4+4 — CID 163596291

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

3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (PubChem CID 163596291) has the molecular formula C124H114N8O4+4 and a molecular weight of 1800.45 g/mol. Its IUPAC name is 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• PubChem CID: 163596291
• Molecular Formula: C124H114N8O4+4
• Molecular Weight: 1800.45 g/mol
• Exact Mass: 1799.02
• IUPAC Name: 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• SMILES: [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C([2H])(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C2([2H])CCCCC2)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c1C
• InChI: InChI=1S/C33H31N2O.2C31H29N2O.C29H25N2O/c1-21-15-16-26-27-17-18-28(34-3)31(24-13-9-6-10-14-24)33(27)36-32(26)30(21)29-20-25(19-22(2)35(29)4)23-11-7-5-8-12-23;2*1-18(2)25-17-27(33(7)21(5)20(25)4)28-19(3)13-14-23-24-15-16-26(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-17-12-13-22-23-14-15-24(30-5)27(21-10-8-7-9-11-21)29(23)32-28(22)26(17)25-16-18(2)19(3)20(4)31(25)6/h6,9-10,13-20,23H,5,7-8,11-12H2,1-2,4H3;2*8-18H,1-5,7H3;7-16H,1-4,6H3/q4*+1/i19D,20D,23D;1D3,4D3,17D,18D;4D3,17D,18D;3D3,16D
• InChIKey: HOXLOWGJSZTHRX-UCRCSWKLSA-N
• XLogP: 33.18
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1800.45
LogP ≤ 5	33.18
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-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The IUPAC name of 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (CID 163596291) is 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

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

The canonical SMILES for 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C([2H])(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.[2H]c1c(C2([2H])CCCCC2)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c1C.

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

The InChIKey is HOXLOWGJSZTHRX-UCRCSWKLSA-N. The full InChI is InChI=1S/C33H31N2O.2C31H29N2O.C29H25N2O/c1-21-15-16-26-27-17-18-28(34-3)31(24-13-9-6-10-14-24)33(27)36-32(26)30(21)29-20-25(19-22(2)35(29)4)23-11-7-5-8-12-23;2*1-18(2)25-17-27(33(7)21(5)20(25)4)28-19(3)13-14-23-24-15-16-26(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-17-12-13-22-23-14-15-24(30-5)27(21-10-8-7-9-11-21)29(23)32-28(22)26(17)25-16-18(2)19(3)20(4)31(25)6/h6,9-10,13-20,23H,5,7-8,11-12H2,1-2,4H3;2*8-18H,1-5,7H3;7-16H,1-4,6H3/q4*+1/i19D,20D,23D;1D3,4D3,17D,18D;4D3,17D,18D;3D3,16D.

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

3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium has a molecular weight of 1800.45 g/mol, XLogP of 33.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 163596291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).