2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C₁₀₀H₁₀₀N₈O₄+4 — CID 163806643

About 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 163806643) has the molecular formula C₁₀₀H₁₀₀N₈O₄+4 and a molecular weight of 1494.05 g/mol. Its IUPAC name is 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 163806643
• Molecular Formula: C₁₀₀H₁₀₀N₈O₄+4
• Molecular Weight: 1494.05 g/mol
• Exact Mass: 1492.88
• IUPAC Name: 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)cc(C)c3c2oc2cc([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2c(C)c([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(C)cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(C)c23)c1
• InChI: InChI=1S/4C25H25N2O/c1-14(2)18-11-17(5)27(7)21(12-18)24-16(4)10-15(3)23-20-9-8-19(26-6)13-22(20)28-25(23)24;1-14(2)18-11-17(5)27(7)21(12-18)24-15(3)8-9-20-23-16(4)10-19(26-6)13-22(23)28-25(20)24;1-14(2)18-11-17(5)27(7)22(12-18)24-15(3)8-9-19-20-10-16(4)21(26-6)13-23(20)28-25(19)24;1-14(2)18-12-16(4)27(7)22(13-18)23-15(3)8-9-20-19-10-11-21(26-6)17(5)24(19)28-25(20)23/h4*8-14H,1-5,7H3/q4*+1/i4*1D3,14D
• InChIKey: ACWZXOYSKWCYOU-DBJSYNEUSA-N
• XLogP: 26.71
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1494.05
LogP ≤ 5	26.71
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 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 163806643) is 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

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

The canonical SMILES for 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is [2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)cc(C)c3c2oc2cc([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2c(C)c([N+]#[C-])ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(C)cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(C)c23)c1.

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

The InChIKey is ACWZXOYSKWCYOU-DBJSYNEUSA-N. The full InChI is InChI=1S/4C25H25N2O/c1-14(2)18-11-17(5)27(7)21(12-18)24-16(4)10-15(3)23-20-9-8-19(26-6)13-22(20)28-25(23)24;1-14(2)18-11-17(5)27(7)21(12-18)24-15(3)8-9-20-23-16(4)10-19(26-6)13-22(23)28-25(20)24;1-14(2)18-11-17(5)27(7)22(12-18)24-15(3)8-9-19-20-10-16(4)21(26-6)13-23(20)28-25(19)24;1-14(2)18-12-16(4)27(7)22(13-18)23-15(3)8-9-20-19-10-11-21(26-6)17(5)24(19)28-25(20)23/h4*8-14H,1-5,7H3/q4*+1/i4*1D3,14D.

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

2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1494.05 g/mol, XLogP of 26.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 163806643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163806643 — identifiers, structure, computed properties (public domain)

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