2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole

C36H32N6O8 — CID 177495649

About 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole (PubChem CID 177495649) has the molecular formula C36H32N6O8 and a molecular weight of 676.69 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
• PubChem CID: 177495649
• Molecular Formula: C36H32N6O8
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.23
• IUPAC Name: 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OCCCCCCCCOc4ccc(-c5nnc(-c6ccc([N+](=O)[O-])cc6)o5)cc4)cc3)o2)cc1
• InChI: InChI=1S/C36H32N6O8/c43-41(44)29-15-7-25(8-16-29)33-37-39-35(49-33)27-11-19-31(20-12-27)47-23-5-3-1-2-4-6-24-48-32-21-13-28(14-22-32)36-40-38-34(50-36)26-9-17-30(18-10-26)42(45)46/h7-22H,1-6,23-24H2
• InChIKey: BFQNVYMVFBUDHP-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 182.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole (CID 177495649) is 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OCCCCCCCCOc4ccc(-c5nnc(-c6ccc([N+](=O)[O-])cc6)o5)cc4)cc3)o2)cc1.

What is the InChIKey of 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole?

The InChIKey is BFQNVYMVFBUDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O8/c43-41(44)29-15-7-25(8-16-29)33-37-39-35(49-33)27-11-19-31(20-12-27)47-23-5-3-1-2-4-6-24-48-32-21-13-28(14-22-32)36-40-38-34(50-36)26-9-17-30(18-10-26)42(45)46/h7-22H,1-6,23-24H2.

What are the key properties of 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole?

2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole has a molecular weight of 676.69 g/mol, XLogP of 8.74, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 177495649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).