[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane

C27H31N2OSi+ — CID 154615865

About [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane

[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 154615865) has the molecular formula C27H31N2OSi+ and a molecular weight of 427.64 g/mol. Its IUPAC name is [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
• PubChem CID: 154615865
• Molecular Formula: C27H31N2OSi+
• Molecular Weight: 427.64 g/mol
• Exact Mass: 427.22
• IUPAC Name: [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
• SMILES: [C-]#[N+]c1cccc2c1oc1c(-c3cc(C(C)(C)C)c([Si](C)(C)C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C27H31N2OSi/c1-17-13-14-19-18-11-10-12-21(28-5)25(18)30-26(19)24(17)22-15-20(27(2,3)4)23(16-29(22)6)31(7,8)9/h10-16H,1-4,6-9H3/q+1
• InChIKey: OXLUFOJDTQCZKS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.64
LogP ≤ 5	6.78
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 [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The IUPAC name of [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane (CID 154615865) is [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

What is the SMILES notation for [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The canonical SMILES for [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane is [C-]#[N+]c1cccc2c1oc1c(-c3cc(C(C)(C)C)c([Si](C)(C)C)c[n+]3C)c(C)ccc12.

What is the InChIKey of [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The InChIKey is OXLUFOJDTQCZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2OSi/c1-17-13-14-19-18-11-10-12-21(28-5)25(18)30-26(19)24(17)22-15-20(27(2,3)4)23(16-29(22)6)31(7,8)9/h10-16H,1-4,6-9H3/q+1.

What are the key properties of [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 427.64 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 154615865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).