2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C45H42N3O6P3 — CID 102270959

IUPAC2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC=CCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=N1
InChIInChI=1S/C45H42N3O6P3/c1-4-22-37-25-16-19-34-43(37)52-55(49-40-28-10-7-11-29-40)46-56(50-41-30-12-8-13-31-41,53-44-35-20-17-26-38(44)23-5-2)48-57(47-55,51-42-32-14-9-15-33-42)54-45-36-21-18-27-39(45)24-6-3/h4-21,25-36H,1-3,22-24H2
InChIKeyJICKLZPELARGSA-UHFFFAOYSA-N
MW813.77 g/mol
LogP14.50
Rot. Bonds18

About 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 102270959) has the molecular formula C45H42N3O6P3 and a molecular weight of 813.77 g/mol. Its IUPAC name is 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID102270959
Molecular FormulaC45H42N3O6P3
Molecular Weight813.77 g/mol
Exact Mass813.23
IUPAC Name2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC=CCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=N1
InChIInChI=1S/C45H42N3O6P3/c1-4-22-37-25-16-19-34-43(37)52-55(49-40-28-10-7-11-29-40)46-56(50-41-30-12-8-13-31-41,53-44-35-20-17-26-38(44)23-5-2)48-57(47-55,51-42-32-14-9-15-33-42)54-45-36-21-18-27-39(45)24-6-3/h4-21,25-36H,1-3,22-24H2
InChIKeyJICKLZPELARGSA-UHFFFAOYSA-N
XLogP14.50
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.77
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 102270959) is 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is C=CCc1ccccc1OP1(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=NP(Oc2ccccc2)(Oc2ccccc2CC=C)=N1.
What is the InChIKey of 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is JICKLZPELARGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N3O6P3/c1-4-22-37-25-16-19-34-43(37)52-55(49-40-28-10-7-11-29-40)46-56(50-41-30-12-8-13-31-41,53-44-35-20-17-26-38(44)23-5-2)48-57(47-55,51-42-32-14-9-15-33-42)54-45-36-21-18-27-39(45)24-6-3/h4-21,25-36H,1-3,22-24H2.
What are the key properties of 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 813.77 g/mol, XLogP of 14.50, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenoxy-2,4,6-tris(2-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 102270959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).