2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C36H38N3O+ — CID 140708311

About 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708311) has the molecular formula C36H38N3O+ and a molecular weight of 528.72 g/mol. Its IUPAC name is 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708311
• Molecular Formula: C36H38N3O+
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.30
• IUPAC Name: 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(C)c2c(n1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc[n+]3C)c(C)ccc12
• InChI: InChI=1S/C36H38N3O/c1-21(2)29-19-27(26-12-10-9-11-13-26)20-30(22(3)4)33(29)39-17-16-38(8)36(39)32-23(5)14-15-28-31-24(6)18-25(7)37-35(31)40-34(28)32/h9-22H,1-8H3/q+1
• InChIKey: UJYDPKGUVUWEPJ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 140708311) is 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c2c(n1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc[n+]3C)c(C)ccc12.

What is the InChIKey of 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is UJYDPKGUVUWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N3O/c1-21(2)29-19-27(26-12-10-9-11-13-26)20-30(22(3)4)33(29)39-17-16-38(8)36(39)32-23(5)14-15-28-31-24(6)18-25(7)37-35(31)40-34(28)32/h9-22H,1-8H3/q+1.

What are the key properties of 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 528.72 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).