2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C40H56N4O8P4 — CID 139877865

About 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877865) has the molecular formula C40H56N4O8P4 and a molecular weight of 844.80 g/mol. Its IUPAC name is 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 139877865
• Molecular Formula: C40H56N4O8P4
• Molecular Weight: 844.80 g/mol
• Exact Mass: 844.30
• IUPAC Name: 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: CCCOP1(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=N1
• InChI: InChI=1S/C40H56N4O8P4/c1-9-29-45-53(49-37-21-13-33(5)14-22-37)41-54(46-30-10-2,50-38-23-15-34(6)16-24-38)43-56(48-32-12-4,52-40-27-19-36(8)20-28-40)44-55(42-53,47-31-11-3)51-39-25-17-35(7)18-26-39/h13-28H,9-12,29-32H2,1-8H3
• InChIKey: HZHIMNJQJXOZBL-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.80
LogP ≤ 5	15.04
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 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877865) is 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

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

The canonical SMILES for 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CCCOP1(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=NP(OCCC)(Oc2ccc(C)cc2)=N1.

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

The InChIKey is HZHIMNJQJXOZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O8P4/c1-9-29-45-53(49-37-21-13-33(5)14-22-37)41-54(46-30-10-2,50-38-23-15-34(6)16-24-38)43-56(48-32-12-4,52-40-27-19-36(8)20-28-40)44-55(42-53,47-31-11-3)51-39-25-17-35(7)18-26-39/h13-28H,9-12,29-32H2,1-8H3.

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

2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 844.80 g/mol, XLogP of 15.04, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).