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

C56H56N4O8P4 — CID 140957011

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

2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 140957011) has the molecular formula C56H56N4O8P4 and a molecular weight of 1036.98 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-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(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 140957011
• Molecular Formula: C56H56N4O8P4
• Molecular Weight: 1036.98 g/mol
• Exact Mass: 1036.30
• IUPAC Name: 2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: Cc1ccccc1OP1(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=N1
• InChI: InChI=1S/C56H56N4O8P4/c1-41-25-9-17-33-49(41)61-69(62-50-34-18-10-26-42(50)2)57-70(63-51-35-19-11-27-43(51)3,64-52-36-20-12-28-44(52)4)59-72(67-55-39-23-15-31-47(55)7,68-56-40-24-16-32-48(56)8)60-71(58-69,65-53-37-21-13-29-45(53)5)66-54-38-22-14-30-46(54)6/h9-40H,1-8H3
• InChIKey: QSVJAMBCIFARIJ-UHFFFAOYSA-N
• XLogP: 18.88
• 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	1036.98
LogP ≤ 5	18.88
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(2-methylphenoxy)-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(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 140957011) is 2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-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(2-methylphenoxy)-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(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is Cc1ccccc1OP1(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=NP(Oc2ccccc2C)(Oc2ccccc2C)=N1.

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

The InChIKey is QSVJAMBCIFARIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N4O8P4/c1-41-25-9-17-33-49(41)61-69(62-50-34-18-10-26-42(50)2)57-70(63-51-35-19-11-27-43(51)3,64-52-36-20-12-28-44(52)4)59-72(67-55-39-23-15-31-47(55)7,68-56-40-24-16-32-48(56)8)60-71(58-69,65-53-37-21-13-29-45(53)5)66-54-38-22-14-30-46(54)6/h9-40H,1-8H3.

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

2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 1036.98 g/mol, XLogP of 18.88, 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(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 140957011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).