4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]

C32H24N7O6P3 — CID 101450386

About 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]

4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] (PubChem CID 101450386) has the molecular formula C32H24N7O6P3 and a molecular weight of 695.51 g/mol. Its IUPAC name is 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine].

Molecular Properties

• Compound Name: 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
• PubChem CID: 101450386
• Molecular Formula: C32H24N7O6P3
• Molecular Weight: 695.51 g/mol
• Exact Mass: 695.10
• IUPAC Name: 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
• SMILES: c1ccc(OP2(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)nc1
• InChI: InChI=1S/C32H24N7O6P3/c1-3-15-27-25(13-1)26-14-2-4-16-28(26)41-46(40-27)37-47(42-29-17-5-9-21-33-29,43-30-18-6-10-22-34-30)39-48(38-46,44-31-19-7-11-23-35-31)45-32-20-8-12-24-36-32/h1-24H
• InChIKey: FOTSOGQPRYAUER-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 144.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.51
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?

The IUPAC name of 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] (CID 101450386) is 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine].

What is the SMILES notation for 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?

The canonical SMILES for 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] is c1ccc(OP2(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)nc1.

What is the InChIKey of 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?

The InChIKey is FOTSOGQPRYAUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N7O6P3/c1-3-15-27-25(13-1)26-14-2-4-16-28(26)41-46(40-27)37-47(42-29-17-5-9-21-33-29,43-30-18-6-10-22-34-30)39-48(38-46,44-31-19-7-11-23-35-31)45-32-20-8-12-24-36-32/h1-24H.

What are the key properties of 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?

4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] has a molecular weight of 695.51 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6,6-tetrapyridin-2-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] is sourced from PubChem (CID 101450386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).