benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate

C84H66N3O18P3 — CID 132506763

About benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate

benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate (PubChem CID 132506763) has the molecular formula C84H66N3O18P3 and a molecular weight of 1498.38 g/mol. Its IUPAC name is benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
• PubChem CID: 132506763
• Molecular Formula: C84H66N3O18P3
• Molecular Weight: 1498.38 g/mol
• Exact Mass: 1497.36
• IUPAC Name: benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
• SMILES: O=C(OCc1ccccc1)c1ccc(OP2(Oc3ccc(C(=O)OCc4ccccc4)cc3)=NP(Oc3ccc(C(=O)OCc4ccccc4)cc3)(Oc3ccc(C(=O)OCc4ccccc4)cc3)=NP(Oc3ccc(C(=O)OCc4ccccc4)cc3)(Oc3ccc(C(=O)OCc4ccccc4)cc3)=N2)cc1
• InChI: InChI=1S/C84H66N3O18P3/c88-79(94-55-61-19-7-1-8-20-61)67-31-43-73(44-32-67)100-106(101-74-45-33-68(34-46-74)80(89)95-56-62-21-9-2-10-22-62)85-107(102-75-47-35-69(36-48-75)81(90)96-57-63-23-11-3-12-24-63,103-76-49-37-70(38-50-76)82(91)97-58-64-25-13-4-14-26-64)87-108(86-106,104-77-51-39-71(40-52-77)83(92)98-59-65-27-15-5-16-28-65)105-78-53-41-72(42-54-78)84(93)99-60-66-29-17-6-18-30-66/h1-54H,55-60H2
• InChIKey: WHOFKUQCWHEJEB-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 250.26 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.38
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?

The IUPAC name of benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate (CID 132506763) is benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate.

What is the SMILES notation for benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?

The canonical SMILES for benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate is O=C(OCc1ccccc1)c1ccc(OP2(Oc3ccc(C(=O)OCc4ccccc4)cc3)=NP(Oc3ccc(C(=O)OCc4ccccc4)cc3)(Oc3ccc(C(=O)OCc4ccccc4)cc3)=NP(Oc3ccc(C(=O)OCc4ccccc4)cc3)(Oc3ccc(C(=O)OCc4ccccc4)cc3)=N2)cc1.

What is the InChIKey of benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?

The InChIKey is WHOFKUQCWHEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H66N3O18P3/c88-79(94-55-61-19-7-1-8-20-61)67-31-43-73(44-32-67)100-106(101-74-45-33-68(34-46-74)80(89)95-56-62-21-9-2-10-22-62)85-107(102-75-47-35-69(36-48-75)81(90)96-57-63-23-11-3-12-24-63,103-76-49-37-70(38-50-76)82(91)97-58-64-25-13-4-14-26-64)87-108(86-106,104-77-51-39-71(40-52-77)83(92)98-59-65-27-15-5-16-28-65)105-78-53-41-72(42-54-78)84(93)99-60-66-29-17-6-18-30-66/h1-54H,55-60H2.

What are the key properties of benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?

benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate has a molecular weight of 1498.38 g/mol, XLogP of 20.45, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate is sourced from PubChem (CID 132506763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).