14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

C24H28N2O12Se2 — CID 10747227

About 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (PubChem CID 10747227) has the molecular formula C24H28N2O12Se2 and a molecular weight of 694.41 g/mol. Its IUPAC name is 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.

Molecular Properties

• Compound Name: 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
• PubChem CID: 10747227
• Molecular Formula: C24H28N2O12Se2
• Molecular Weight: 694.41 g/mol
• Exact Mass: 696.00
• IUPAC Name: 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
• SMILES: O=[N+]([O-])c1cc2c(cc1[Se][Se]c1cc3c(cc1[N+](=O)[O-])OCCOCCOCCO3)OCCOCCOCCO2
• InChI: InChI=1S/C24H28N2O12Se2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2
• InChIKey: WNSLYSYPCQBCGL-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 160.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.41
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?

The IUPAC name of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (CID 10747227) is 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.

What is the SMILES notation for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?

The canonical SMILES for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is O=[N+]([O-])c1cc2c(cc1[Se][Se]c1cc3c(cc1[N+](=O)[O-])OCCOCCOCCO3)OCCOCCOCCO2.

What is the InChIKey of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?

The InChIKey is WNSLYSYPCQBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O12Se2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2.

What are the key properties of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?

14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene has a molecular weight of 694.41 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 10747227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).