29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene

C22H35NO11 — CID 14294030

About 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene

29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene (PubChem CID 14294030) has the molecular formula C22H35NO11 and a molecular weight of 489.52 g/mol. Its IUPAC name is 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene.

Molecular Properties

• Compound Name: 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
• PubChem CID: 14294030
• Molecular Formula: C22H35NO11
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.22
• IUPAC Name: 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
• SMILES: O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C22H35NO11/c24-23(25)20-1-2-21-22(19-20)34-18-16-32-14-12-30-10-8-28-6-4-26-3-5-27-7-9-29-11-13-31-15-17-33-21/h1-2,19H,3-18H2
• InChIKey: QLCAXGOCNJYNQS-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 126.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene?

The IUPAC name of 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene (CID 14294030) is 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene.

What is the SMILES notation for 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene?

The canonical SMILES for 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene is O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCO2.

What is the InChIKey of 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene?

The InChIKey is QLCAXGOCNJYNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO11/c24-23(25)20-1-2-21-22(19-20)34-18-16-32-14-12-30-10-8-28-6-4-26-3-5-27-7-9-29-11-13-31-15-17-33-21/h1-2,19H,3-18H2.

What are the key properties of 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene?

29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene has a molecular weight of 489.52 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene is sourced from PubChem (CID 14294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).