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

C40H34N3O8P3 — CID 142657746

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

[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate (PubChem CID 142657746) has the molecular formula C40H34N3O8P3 and a molecular weight of 777.65 g/mol. Its IUPAC name is [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate
• PubChem CID: 142657746
• Molecular Formula: C40H34N3O8P3
• Molecular Weight: 777.65 g/mol
• Exact Mass: 777.16
• IUPAC Name: [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate
• SMILES: C=CC(=O)OCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1
• InChI: InChI=1S/C40H34N3O8P3/c1-2-40(44)45-32-33-20-18-19-31-39(33)51-54(50-38-29-16-7-17-30-38)42-52(46-34-21-8-3-9-22-34,47-35-23-10-4-11-24-35)41-53(43-54,48-36-25-12-5-13-26-36)49-37-27-14-6-15-28-37/h2-31H,1,32H2
• InChIKey: NDSVGSPOVXTZIQ-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 118.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.65
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate (CID 142657746) is [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate.

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

The canonical SMILES for [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1.

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

The InChIKey is NDSVGSPOVXTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N3O8P3/c1-2-40(44)45-32-33-20-18-19-31-39(33)51-54(50-38-29-16-7-17-30-38)42-52(46-34-21-8-3-9-22-34,47-35-23-10-4-11-24-35)41-53(43-54,48-36-25-12-5-13-26-36)49-37-27-14-6-15-28-37/h2-31H,1,32H2.

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

[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate has a molecular weight of 777.65 g/mol, XLogP of 12.54, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 142657746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).