tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate

C102H136N18O53Pd3 — CID 139153304

About tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate

tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate (PubChem CID 139153304) has the molecular formula C102H136N18O53Pd3 and a molecular weight of 2781.54 g/mol. Its IUPAC name is tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate.

Molecular Properties

• Compound Name: tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate
• PubChem CID: 139153304
• Molecular Formula: C102H136N18O53Pd3
• Molecular Weight: 2781.54 g/mol
• Exact Mass: 2778.56
• IUPAC Name: tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2ccc3ncccc3c2c1.c1cnc2ccc3ncccc3c2c1.c1cnc2ccc3ncccc3c2c1
• InChI: InChI=1S/3C22H26N2O6.3C12H8N2.6NO3.17H2O.3Pd/c3*1-3-17-19(23-5-1)20-18(4-2-6-24-20)22-21(17)29-15-13-27-11-9-25-7-8-26-10-12-28-14-16-30-22;3*1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;6*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h3*1-6H,7-16H2;3*1-8H;;;;;;;17*1H2;;;/q;;;;;;6*-1;;;;;;;;;;;;;;;;;;3*+2
• InChIKey: LMALPYGHOIPCEM-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 1253.52 Ų
• H-Bond Acceptors: 48
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2781.54
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate?

The IUPAC name of tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate (CID 139153304) is tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate.

What is the SMILES notation for tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate?

The canonical SMILES for tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2c(c1)c1c(c3cccnc32)OCCOCCOCCOCCOCCO1.c1cnc2ccc3ncccc3c2c1.c1cnc2ccc3ncccc3c2c1.c1cnc2ccc3ncccc3c2c1.

What is the InChIKey of tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate?

The InChIKey is LMALPYGHOIPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H26N2O6.3C12H8N2.6NO3.17H2O.3Pd/c3*1-3-17-19(23-5-1)20-18(4-2-6-24-20)22-21(17)29-15-13-27-11-9-25-7-8-26-10-12-28-14-16-30-22;3*1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;6*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h3*1-6H,7-16H2;3*1-8H;;;;;;;17*1H2;;;/q;;;;;;6*-1;;;;;;;;;;;;;;;;;;3*+2.

What are the key properties of tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate?

tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate has a molecular weight of 2781.54 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,5,8,11,14,17-hexaoxa-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene);tris(palladium(2+));tris(4,7-phenanthroline);hexanitrate;heptadecahydrate is sourced from PubChem (CID 139153304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).