2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C25H16F5N2O+ — CID 123369573

About 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 123369573) has the molecular formula C25H16F5N2O+ and a molecular weight of 455.41 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123369573
• Molecular Formula: C25H16F5N2O+
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.12
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3ccc(-c4c(F)c(F)c(F)c(F)c4F)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C25H16F5N2O/c1-11-4-7-14-15-8-5-12(2)31-25(15)33-24(14)17(11)16-9-6-13(10-32(16)3)18-19(26)21(28)23(30)22(29)20(18)27/h4-10H,1-3H3/q+1
• InChIKey: RVTGGHZLQONOIQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 123369573) is 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4c(F)c(F)c(F)c(F)c4F)c[n+]3C)c(C)ccc12.

What is the InChIKey of 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is RVTGGHZLQONOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N2O/c1-11-4-7-14-15-8-5-12(2)31-25(15)33-24(14)17(11)16-9-6-13(10-32(16)3)18-19(26)21(28)23(30)22(29)20(18)27/h4-10H,1-3H3/q+1.

What are the key properties of 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 455.41 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123369573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).