2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C20H40N4O8P4 — CID 139877917

About 2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877917) has the molecular formula C20H40N4O8P4 and a molecular weight of 588.46 g/mol. Its IUPAC name is 2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-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-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 139877917
• Molecular Formula: C20H40N4O8P4
• Molecular Weight: 588.46 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: CCOP1(OCC)=NP(OCC)(OCC)=NP(OCC)(Oc2ccccc2)=NP(OCC)(OCC)=N1
• InChI: InChI=1S/C20H40N4O8P4/c1-8-25-33(26-9-2)21-34(27-10-3,28-11-4)23-36(31-14-7,32-20-18-16-15-17-19-20)24-35(22-33,29-12-5)30-13-6/h15-19H,8-14H2,1-7H3
• InChIKey: ONUODWGFXBFCDF-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	9.12
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-heptaethoxy-8-phenoxy-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-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877917) is 2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-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-heptaethoxy-8-phenoxy-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-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CCOP1(OCC)=NP(OCC)(OCC)=NP(OCC)(Oc2ccccc2)=NP(OCC)(OCC)=N1.

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

The InChIKey is ONUODWGFXBFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O8P4/c1-8-25-33(26-9-2)21-34(27-10-3,28-11-4)23-36(31-14-7,32-20-18-16-15-17-19-20)24-35(22-33,29-12-5)30-13-6/h15-19H,8-14H2,1-7H3.

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

2,2,4,4,6,6,8-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 588.46 g/mol, XLogP of 9.12, 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-heptaethoxy-8-phenoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).