23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene

C26H34N2O6 — CID 100928620

About 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene

23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene (PubChem CID 100928620) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene.

Molecular Properties

• Compound Name: 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
• PubChem CID: 100928620
• Molecular Formula: C26H34N2O6
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.24
• IUPAC Name: 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
• SMILES: COc1c2cc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])cc(c1OC)CCCCCCCCCC2
• InChI: InChI=1S/C26H34N2O6/c1-33-25-19-11-9-7-5-3-4-6-8-10-12-20-16-24(28(31)32)18-22(26(20)34-2)14-13-21(25)17-23(15-19)27(29)30/h15-18H,3-14H2,1-2H3
• InChIKey: ATNPRCXUGCZMEQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 104.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The IUPAC name of 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene (CID 100928620) is 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene.

What is the SMILES notation for 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The canonical SMILES for 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene is COc1c2cc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])cc(c1OC)CCCCCCCCCC2.

What is the InChIKey of 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

The InChIKey is ATNPRCXUGCZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-33-25-19-11-9-7-5-3-4-6-8-10-12-20-16-24(28(31)32)18-22(26(20)34-2)14-13-21(25)17-23(15-19)27(29)30/h15-18H,3-14H2,1-2H3.

What are the key properties of 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene?

23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene has a molecular weight of 470.57 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23,24-dimethoxy-6,21-dinitrotricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene is sourced from PubChem (CID 100928620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).