[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane

C32H33N2OSi+ — CID 163830004

About [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane

[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 163830004) has the molecular formula C32H33N2OSi+ and a molecular weight of 489.72 g/mol. Its IUPAC name is [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
• PubChem CID: 163830004
• Molecular Formula: C32H33N2OSi+
• Molecular Weight: 489.72 g/mol
• Exact Mass: 489.24
• IUPAC Name: [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
• SMILES: [C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c([Si](C)(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C)cc1
• InChI: InChI=1S/C32H33N2OSi/c1-19-10-13-23(14-11-19)29-26(33-5)17-16-25-24-15-12-20(2)28(30(24)35-31(25)29)27-18-21(3)32(36(7,8)9)22(4)34(27)6/h10-18H,1-4,6-9H3/q+1
• InChIKey: CXRPFWCBHCGTRB-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.72
LogP ≤ 5	8.07
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane?

The IUPAC name of [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane (CID 163830004) is [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane.

What is the SMILES notation for [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane?

The canonical SMILES for [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane is [C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c([Si](C)(C)C)c(C)[n+]4C)c(C)ccc32)c1-c1ccc(C)cc1.

What is the InChIKey of [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane?

The InChIKey is CXRPFWCBHCGTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2OSi/c1-19-10-13-23(14-11-19)29-26(33-5)17-16-25-24-15-12-20(2)28(30(24)35-31(25)29)27-18-21(3)32(36(7,8)9)22(4)34(27)6/h10-18H,1-4,6-9H3/q+1.

What are the key properties of [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane?

[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 489.72 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 163830004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).