4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

C31H20N3O2+ — CID 166043468

About 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 166043468) has the molecular formula C31H20N3O2+ and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 166043468
• Molecular Formula: C31H20N3O2+
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.16
• IUPAC Name: 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [C-]#[N+]c1ccnc2oc3cc(-c4cccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)ccc3c12
• InChI: InChI=1S/C31H20N3O2/c1-18-10-12-22-21-8-6-7-20(29(21)36-30(22)27(18)25-9-4-5-16-34(25)3)19-11-13-23-26(17-19)35-31-28(23)24(32-2)14-15-33-31/h4-17H,1,3H3/q+1
• InChIKey: CMQNJQAWUUBFCG-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 47.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 166043468) is 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is [C-]#[N+]c1ccnc2oc3cc(-c4cccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)ccc3c12.

What is the InChIKey of 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CMQNJQAWUUBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N3O2/c1-18-10-12-22-21-8-6-7-20(29(21)36-30(22)27(18)25-9-4-5-16-34(25)3)19-11-13-23-26(17-19)35-31-28(23)24(32-2)14-15-33-31/h4-17H,1,3H3/q+1.

What are the key properties of 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 466.52 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 166043468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).