2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C48H32F8N4O8P4 — CID 15537564

About 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 15537564) has the molecular formula C48H32F8N4O8P4 and a molecular weight of 1068.68 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 15537564
• Molecular Formula: C48H32F8N4O8P4
• Molecular Weight: 1068.68 g/mol
• Exact Mass: 1068.10
• IUPAC Name: 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: Fc1ccc(OP2(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=N2)cc1
• InChI: InChI=1S/C48H32F8N4O8P4/c49-33-1-17-41(18-2-33)61-69(62-42-19-3-34(50)4-20-42)57-70(63-43-21-5-35(51)6-22-43,64-44-23-7-36(52)8-24-44)59-72(67-47-29-13-39(55)14-30-47,68-48-31-15-40(56)16-32-48)60-71(58-69,65-45-25-9-37(53)10-26-45)66-46-27-11-38(54)12-28-46/h1-32H
• InChIKey: XVUSPYKBSOHECL-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.68
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
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-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 15537564) is 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

What is the SMILES notation for 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The canonical SMILES for 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is Fc1ccc(OP2(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=NP(Oc3ccc(F)cc3)(Oc3ccc(F)cc3)=N2)cc1.

What is the InChIKey of 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The InChIKey is XVUSPYKBSOHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F8N4O8P4/c49-33-1-17-41(18-2-33)61-69(62-42-19-3-34(50)4-20-42)57-70(63-43-21-5-35(51)6-22-43,64-44-23-7-36(52)8-24-44)59-72(67-47-29-13-39(55)14-30-47,68-48-31-15-40(56)16-32-48)60-71(58-69,65-45-25-9-37(53)10-26-45)66-46-27-11-38(54)12-28-46/h1-32H.

What are the key properties of 2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

2,2,4,4,6,6,8,8-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 1068.68 g/mol, XLogP of 17.53, 16 rotatable bonds, 0 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-octakis(4-fluorophenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 15537564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).