2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C36H40N4O8P4 — CID 139877983

About 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877983) has the molecular formula C36H40N4O8P4 and a molecular weight of 780.63 g/mol. Its IUPAC name is 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 139877983
• Molecular Formula: C36H40N4O8P4
• Molecular Weight: 780.63 g/mol
• Exact Mass: 780.18
• IUPAC Name: 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: CCOP1(OCC)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(OCC)(Oc2ccccc2)=N1
• InChI: InChI=1S/C36H40N4O8P4/c1-4-41-49(42-5-2)37-50(43-6-3,44-32-22-12-7-13-23-32)39-52(47-35-28-18-10-19-29-35,48-36-30-20-11-21-31-36)40-51(38-49,45-33-24-14-8-15-25-33)46-34-26-16-9-17-27-34/h7-31H,4-6H2,1-3H3
• InChIKey: OZRONTSXYWVJFJ-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.63
LogP ≤ 5	13.29
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-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877983) is 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

What is the SMILES notation for 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The canonical SMILES for 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CCOP1(OCC)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(OCC)(Oc2ccccc2)=N1.

What is the InChIKey of 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The InChIKey is OZRONTSXYWVJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O8P4/c1-4-41-49(42-5-2)37-50(43-6-3,44-32-22-12-7-13-23-32)39-52(47-35-28-18-10-19-29-35,48-36-30-20-11-21-31-36)40-51(38-49,45-33-24-14-8-15-25-33)46-34-26-16-9-17-27-34/h7-31H,4-6H2,1-3H3.

What are the key properties of 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 780.63 g/mol, XLogP of 13.29, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4-triethoxy-4,6,6,8,8-pentaphenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).