2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium

C25H25N2O+ — CID 163857215

About 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium

2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium (PubChem CID 163857215) has the molecular formula C25H25N2O+ and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
• PubChem CID: 163857215
• Molecular Formula: C25H25N2O+
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.20
• IUPAC Name: 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
• SMILES: [2H]C(C)(C)c1ccc2c(oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc32)c1[N+]#[C-]
• InChI: InChI=1S/C25H25N2O/c1-14(2)18-10-11-20-19-9-8-16(4)22(24(19)28-25(20)23(18)26-6)21-13-15(3)12-17(5)27(21)7/h8-14H,1-5,7H3/q+1/i14D
• InChIKey: ZRDRVIVIHKSQLY-FCFVPJCTSA-N
• XLogP: 6.68
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium (CID 163857215) is 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium.

What is the SMILES notation for 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium is [2H]C(C)(C)c1ccc2c(oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc32)c1[N+]#[C-].

What is the InChIKey of 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

The InChIKey is ZRDRVIVIHKSQLY-FCFVPJCTSA-N. The full InChI is InChI=1S/C25H25N2O/c1-14(2)18-10-11-20-19-9-8-16(4)22(24(19)28-25(20)23(18)26-6)21-13-15(3)12-17(5)27(21)7/h8-14H,1-5,7H3/q+1/i14D.

What are the key properties of 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium?

2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium has a molecular weight of 370.49 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163857215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).