[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine

C37H33N4O6P3 — CID 23419286

About [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine

[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine (PubChem CID 23419286) has the molecular formula C37H33N4O6P3 and a molecular weight of 722.62 g/mol. Its IUPAC name is [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine.

Molecular Properties

• Compound Name: [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine
• PubChem CID: 23419286
• Molecular Formula: C37H33N4O6P3
• Molecular Weight: 722.62 g/mol
• Exact Mass: 722.16
• IUPAC Name: [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine
• SMILES: NCc1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1
• InChI: InChI=1S/C37H33N4O6P3/c38-30-31-26-28-37(29-27-31)47-50(46-36-24-14-5-15-25-36)40-48(42-32-16-6-1-7-17-32,43-33-18-8-2-9-19-33)39-49(41-50,44-34-20-10-3-11-21-34)45-35-22-12-4-13-23-35/h1-29H,30,38H2
• InChIKey: RQGAJJGLAFBEKK-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 118.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.62
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine?

The IUPAC name of [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine (CID 23419286) is [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine.

What is the SMILES notation for [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine?

The canonical SMILES for [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine is NCc1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1.

What is the InChIKey of [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine?

The InChIKey is RQGAJJGLAFBEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N4O6P3/c38-30-31-26-28-37(29-27-31)47-50(46-36-24-14-5-15-25-36)40-48(42-32-16-6-1-7-17-32,43-33-18-8-2-9-19-33)39-49(41-50,44-34-20-10-3-11-21-34)45-35-22-12-4-13-23-35/h1-29H,30,38H2.

What are the key properties of [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine?

[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine has a molecular weight of 722.62 g/mol, XLogP of 11.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 23419286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).