4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine

C29H20N3O+ — CID 164849446

About 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine

4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849446) has the molecular formula C29H20N3O+ and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 164849446
• Molecular Formula: C29H20N3O+
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16
• IUPAC Name: 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
• SMILES: [C-]#[N+]c1cc(-c2ccc3ccccc3c2)nc2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
• InChI: InChI=1S/C29H20N3O/c1-18-11-14-22-27-24(30-2)17-23(21-13-12-19-8-4-5-9-20(19)16-21)31-29(27)33-28(22)26(18)25-10-6-7-15-32(25)3/h4-17H,1,3H3/q+1
• InChIKey: BECCPCAFOSIXIS-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 34.27 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine (CID 164849446) is 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine is [C-]#[N+]c1cc(-c2ccc3ccccc3c2)nc2oc3c(-c4cccc[n+]4C)c(C)ccc3c12.

What is the InChIKey of 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is BECCPCAFOSIXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N3O/c1-18-11-14-22-27-24(30-2)17-23(21-13-12-19-8-4-5-9-20(19)16-21)31-29(27)33-28(22)26(18)25-10-6-7-15-32(25)3/h4-17H,1,3H3/q+1.

What are the key properties of 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine?

4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 426.50 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).