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

C42H38N3O8P3 — CID 139900698

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

2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139900698) has the molecular formula C42H38N3O8P3 and a molecular weight of 805.70 g/mol. Its IUPAC name is 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 139900698
• Molecular Formula: C42H38N3O8P3
• Molecular Weight: 805.70 g/mol
• Exact Mass: 805.19
• IUPAC Name: 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1
• InChI: InChI=1S/C42H38N3O8P3/c1-34(2)42(46)47-33-32-35-20-18-19-31-41(35)53-56(52-40-29-16-7-17-30-40)44-54(48-36-21-8-3-9-22-36,49-37-23-10-4-11-24-37)43-55(45-56,50-38-25-12-5-13-26-38)51-39-27-14-6-15-28-39/h3-31H,1,32-33H2,2H3
• InChIKey: IMGADBHEOIOHKA-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 118.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.70
LogP ≤ 5	12.97
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-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate (CID 139900698) is 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1.

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

The InChIKey is IMGADBHEOIOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N3O8P3/c1-34(2)42(46)47-33-32-35-20-18-19-31-41(35)53-56(52-40-29-16-7-17-30-40)44-54(48-36-21-8-3-9-22-36,49-37-23-10-4-11-24-37)43-55(45-56,50-38-25-12-5-13-26-38)51-39-27-14-6-15-28-39/h3-31H,1,32-33H2,2H3.

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

2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 805.70 g/mol, XLogP of 12.97, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139900698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).