2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C31H28N3O6P3 — CID 139877927

About 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 139877927) has the molecular formula C31H28N3O6P3 and a molecular weight of 631.50 g/mol. Its IUPAC name is 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

• Compound Name: 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• PubChem CID: 139877927
• Molecular Formula: C31H28N3O6P3
• Molecular Weight: 631.50 g/mol
• Exact Mass: 631.12
• IUPAC Name: 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• SMILES: COP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1
• InChI: InChI=1S/C31H28N3O6P3/c1-35-41(36-27-17-7-2-8-18-27)32-42(37-28-19-9-3-10-20-28,38-29-21-11-4-12-22-29)34-43(33-41,39-30-23-13-5-14-24-30)40-31-25-15-6-16-26-31/h2-26H,1H3
• InChIKey: RLZVXDSCAFCEAE-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 92.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.50
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The IUPAC name of 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 139877927) is 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

What is the SMILES notation for 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The canonical SMILES for 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is COP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1.

What is the InChIKey of 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The InChIKey is RLZVXDSCAFCEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3O6P3/c1-35-41(36-27-17-7-2-8-18-27)32-42(37-28-19-9-3-10-20-28,38-29-21-11-4-12-22-29)34-43(33-41,39-30-23-13-5-14-24-30)40-31-25-15-6-16-26-31/h2-26H,1H3.

What are the key properties of 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 631.50 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 139877927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).