2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C36H38N3O6P3 — CID 139877948

About 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 139877948) has the molecular formula C36H38N3O6P3 and a molecular weight of 701.64 g/mol. Its IUPAC name is 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

• Compound Name: 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• PubChem CID: 139877948
• Molecular Formula: C36H38N3O6P3
• Molecular Weight: 701.64 g/mol
• Exact Mass: 701.20
• IUPAC Name: 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• SMILES: COP1(Oc2cccc(C)c2)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=N1
• InChI: InChI=1S/C36H38N3O6P3/c1-27-12-7-17-32(22-27)41-46(40-6)37-47(42-33-18-8-13-28(2)23-33,43-34-19-9-14-29(3)24-34)39-48(38-46,44-35-20-10-15-30(4)25-35)45-36-21-11-16-31(5)26-36/h7-26H,1-6H3
• InChIKey: NWJGGXYIEMFKHL-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 92.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.64
LogP ≤ 5	12.42
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-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The IUPAC name of 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 139877948) is 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-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-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The canonical SMILES for 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is COP1(Oc2cccc(C)c2)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=N1.

What is the InChIKey of 2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The InChIKey is NWJGGXYIEMFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N3O6P3/c1-27-12-7-17-32(22-27)41-46(40-6)37-47(42-33-18-8-13-28(2)23-33,43-34-19-9-14-29(3)24-34)39-48(38-46,44-35-20-10-15-30(4)25-35)45-36-21-11-16-31(5)26-36/h7-26H,1-6H3.

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

2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 701.64 g/mol, XLogP of 12.42, 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-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 139877948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).