octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate

C72H96N24O28 — CID 139075544

About octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate

octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate (PubChem CID 139075544) has the molecular formula C72H96N24O28 and a molecular weight of 1745.70 g/mol. Its IUPAC name is octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate.

Molecular Properties

• Compound Name: octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
• PubChem CID: 139075544
• Molecular Formula: C72H96N24O28
• Molecular Weight: 1745.70 g/mol
• Exact Mass: 1744.68
• IUPAC Name: octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
• SMILES: C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.O.O.O.O.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
• InChI: InChI=1S/4C6H12N4.8C6H5NO3.4H2O/c4*1-7-2-9-4-8(1)5-10(3-7)6-9;8*8-6-3-1-5(2-4-6)7(9)10;;;;/h4*1-6H2;8*1-4,8H;4*1H2
• InChIKey: KFJRCDIPITXZBX-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 684.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.70
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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 octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate?

The IUPAC name of octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate (CID 139075544) is octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate.

What is the SMILES notation for octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate?

The canonical SMILES for octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate is C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.O.O.O.O.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.

What is the InChIKey of octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate?

The InChIKey is KFJRCDIPITXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H12N4.8C6H5NO3.4H2O/c4*1-7-2-9-4-8(1)5-10(3-7)6-9;8*8-6-3-1-5(2-4-6)7(9)10;;;;/h4*1-6H2;8*1-4,8H;4*1H2.

What are the key properties of octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate?

octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate has a molecular weight of 1745.70 g/mol, XLogP of 3.03, 8 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate is sourced from PubChem (CID 139075544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).