2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene

C48H43N4O8P4+3 — CID 87104130

About 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene

2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene (PubChem CID 87104130) has the molecular formula C48H43N4O8P4+3 and a molecular weight of 927.79 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene.

Molecular Properties

• Compound Name: 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene
• PubChem CID: 87104130
• Molecular Formula: C48H43N4O8P4+3
• Molecular Weight: 927.79 g/mol
• Exact Mass: 927.20
• IUPAC Name: 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene
• SMILES: c1ccc(OP2(Oc3ccccc3)=N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+](Oc3ccccc3)(Oc3ccccc3)N2)cc1
• InChI: InChI=1S/C48H43N4O8P4/c1-9-25-41(26-10-1)53-61(54-42-27-11-2-12-28-42)49-62(55-43-29-13-3-14-30-43,56-44-31-15-4-16-32-44)51-64(59-47-37-21-7-22-38-47,60-48-39-23-8-24-40-48)52-63(50-61,57-45-33-17-5-18-34-45)58-46-35-19-6-20-36-46/h1-40,49-51H/q+3
• InChIKey: KHXXIXQMWOLUTA-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.79
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene?

The IUPAC name of 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene (CID 87104130) is 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene.

What is the SMILES notation for 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene?

The canonical SMILES for 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene is c1ccc(OP2(Oc3ccccc3)=N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+](Oc3ccccc3)(Oc3ccccc3)N[P+](Oc3ccccc3)(Oc3ccccc3)N2)cc1.

What is the InChIKey of 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene?

The InChIKey is KHXXIXQMWOLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N4O8P4/c1-9-25-41(26-10-1)53-61(54-42-27-11-2-12-28-42)49-62(55-43-29-13-3-14-30-43,56-44-31-15-4-16-32-44)51-64(59-47-37-21-7-22-38-47,60-48-39-23-8-24-40-48)52-63(50-61,57-45-33-17-5-18-34-45)58-46-35-19-6-20-36-46/h1-40,49-51H/q+3.

What are the key properties of 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene?

2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene has a molecular weight of 927.79 g/mol, XLogP of 14.38, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4,4,6,6,8,8-octaphenoxy-1,3,5,7-tetraza-6λ5-phospha-2,4,8-triphosphoniacyclooct-6-ene is sourced from PubChem (CID 87104130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).