2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole

C44H44N3O2+ — CID 176752147

About 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole

2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole (PubChem CID 176752147) has the molecular formula C44H44N3O2+ and a molecular weight of 646.86 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole
• PubChem CID: 176752147
• Molecular Formula: C44H44N3O2+
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.34
• IUPAC Name: 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole
• SMILES: Cc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2oc(C(C)(C)C)nc12
• InChI: InChI=1S/C44H44N3O2/c1-25(2)31-23-29(28-17-11-10-12-18-28)24-32(26(3)4)39(31)47-34-21-15-14-20-33(34)46(9)42(47)36-27(5)38-41(49-43(45-38)44(6,7)8)37-30-19-13-16-22-35(30)48-40(36)37/h10-26H,1-9H3/q+1
• InChIKey: WGNOBZFULQIAEK-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 47.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole?

The IUPAC name of 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole (CID 176752147) is 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole.

What is the SMILES notation for 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole?

The canonical SMILES for 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole is Cc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2oc(C(C)(C)C)nc12.

What is the InChIKey of 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole?

The InChIKey is WGNOBZFULQIAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N3O2/c1-25(2)31-23-29(28-17-11-10-12-18-28)24-32(26(3)4)39(31)47-34-21-15-14-20-33(34)46(9)42(47)36-27(5)38-41(49-43(45-38)44(6,7)8)37-30-19-13-16-22-35(30)48-40(36)37/h10-26H,1-9H3/q+1.

What are the key properties of 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole?

2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole has a molecular weight of 646.86 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 176752147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).