5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium

C29H19N6O7+ — CID 177007619

About 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium

5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium (PubChem CID 177007619) has the molecular formula C29H19N6O7+ and a molecular weight of 563.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium
• PubChem CID: 177007619
• Molecular Formula: C29H19N6O7+
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.13
• IUPAC Name: 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium
• SMILES: COc1ccc(-c2n[n+](-c3cc(-c4nnc(-c5ccccc5)o4)cc([N+](=O)[O-])c3)c(-c3ccccc3[N+](=O)[O-])o2)cc1
• InChI: InChI=1S/C29H19N6O7/c1-40-23-13-11-19(12-14-23)28-32-33(29(42-28)24-9-5-6-10-25(24)35(38)39)21-15-20(16-22(17-21)34(36)37)27-31-30-26(41-27)18-7-3-2-4-8-18/h2-17H,1H3/q+1
• InChIKey: KIIZOYDIIIFVRA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 164.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium?

The IUPAC name of 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium (CID 177007619) is 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium.

What is the SMILES notation for 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium?

The canonical SMILES for 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium is COc1ccc(-c2n[n+](-c3cc(-c4nnc(-c5ccccc5)o4)cc([N+](=O)[O-])c3)c(-c3ccccc3[N+](=O)[O-])o2)cc1.

What is the InChIKey of 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium?

The InChIKey is KIIZOYDIIIFVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N6O7/c1-40-23-13-11-19(12-14-23)28-32-33(29(42-28)24-9-5-6-10-25(24)35(38)39)21-15-20(16-22(17-21)34(36)37)27-31-30-26(41-27)18-7-3-2-4-8-18/h2-17H,1H3/q+1.

What are the key properties of 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium?

5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium has a molecular weight of 563.51 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 177007619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).