7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile

C31H25N2O+ — CID 166051558

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile (PubChem CID 166051558) has the molecular formula C31H25N2O+ and a molecular weight of 441.55 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051558
• Molecular Formula: C31H25N2O+
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.20
• IUPAC Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)C4CCC5C4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C31H25N2O/c1-18-6-11-24-25-13-10-22(17-32)29(21-9-12-23-19-7-8-20(15-19)26(23)16-21)31(25)34-30(24)28(18)27-5-3-4-14-33(27)2/h3-6,9-14,16,19-20H,7-8,15H2,1-2H3/q+1
• InChIKey: NCBQLPILTIHXTO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile (CID 166051558) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)C4CCC5C4)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile?

The InChIKey is NCBQLPILTIHXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N2O/c1-18-6-11-24-25-13-10-22(17-32)29(21-9-12-23-19-7-8-20(15-19)26(23)16-21)31(25)34-30(24)28(18)27-5-3-4-14-33(27)2/h3-6,9-14,16,19-20H,7-8,15H2,1-2H3/q+1.

What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile?

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile has a molecular weight of 441.55 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).