3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium

C₉₆H₉₂N₈O₄+4 — CID 163441349

About 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163441349) has the molecular formula C₉₆H₉₂N₈O₄+4 and a molecular weight of 1437.94 g/mol. Its IUPAC name is 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163441349
• Molecular Formula: C₉₆H₉₂N₈O₄+4
• Molecular Weight: 1437.94 g/mol
• Exact Mass: 1436.82
• IUPAC Name: 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C)c2c1oc1cc([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)c([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])c(C)cc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])cc(C)c12
• InChI: InChI=1S/4C24H23N2O/c1-13-11-20(26(7)17(5)16(13)4)23-15(3)10-14(2)22-19-9-8-18(25-6)12-21(19)27-24(22)23;1-13-8-9-19-22-15(3)10-18(25-6)12-21(22)27-24(19)23(13)20-11-14(2)16(4)17(5)26(20)7;1-13-8-9-18-19-10-15(3)20(25-6)12-22(19)27-24(18)23(13)21-11-14(2)16(4)17(5)26(21)7;1-13-8-9-19-18-10-11-20(25-6)16(4)23(18)27-24(19)22(13)21-12-14(2)15(3)17(5)26(21)7/h4*8-12H,1-5,7H3/q4*+1/i3*4D3,11D;3D3,12D
• InChIKey: GVYVBMPVYPTOQE-RZKHXPAOSA-N
• XLogP: 24.68
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.94
LogP ≤ 5	24.68
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-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163441349) is 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(C)c2c1oc1cc([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(C)c([N+]#[C-])ccc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])c(C)cc12.[2H]c1c(C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1cc([N+]#[C-])cc(C)c12.

What is the InChIKey of 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is GVYVBMPVYPTOQE-RZKHXPAOSA-N. The full InChI is InChI=1S/4C24H23N2O/c1-13-11-20(26(7)17(5)16(13)4)23-15(3)10-14(2)22-19-9-8-18(25-6)12-21(19)27-24(22)23;1-13-8-9-19-22-15(3)10-18(25-6)12-21(22)27-24(19)23(13)20-11-14(2)16(4)17(5)26(20)7;1-13-8-9-18-19-10-15(3)20(25-6)12-22(19)27-24(18)23(13)21-11-14(2)16(4)17(5)26(21)7;1-13-8-9-19-18-10-11-20(25-6)16(4)23(18)27-24(19)22(13)21-12-14(2)15(3)17(5)26(21)7/h4*8-12H,1-5,7H3/q4*+1/i3*4D3,11D;3D3,12D.

What are the key properties of 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1437.94 g/mol, XLogP of 24.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163441349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163441349 — identifiers, structure, computed properties (public domain)

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