2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C48H42N3O6P3 — CID 102170394

IUPAC2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC=Cc1ccc(OP2(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=N2)cc1
InChIInChI=1S/C48H42N3O6P3/c1-7-37-13-25-43(26-14-37)52-58(53-44-27-15-38(8-2)16-28-44)49-59(54-45-29-17-39(9-3)18-30-45,55-46-31-19-40(10-4)20-32-46)51-60(50-58,56-47-33-21-41(11-5)22-34-47)57-48-35-23-42(12-6)24-36-48/h7-36H,1-6H2
InChIKeyWODNQXXHGFYKPL-UHFFFAOYSA-N
MW849.80 g/mol
LogP16.17
Rot. Bonds18

About 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 102170394) has the molecular formula C48H42N3O6P3 and a molecular weight of 849.80 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID102170394
Molecular FormulaC48H42N3O6P3
Molecular Weight849.80 g/mol
Exact Mass849.23
IUPAC Name2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESC=Cc1ccc(OP2(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=N2)cc1
InChIInChI=1S/C48H42N3O6P3/c1-7-37-13-25-43(26-14-37)52-58(53-44-27-15-38(8-2)16-28-44)49-59(54-45-29-17-39(9-3)18-30-45,55-46-31-19-40(10-4)20-32-46)51-60(50-58,56-47-33-21-41(11-5)22-34-47)57-48-35-23-42(12-6)24-36-48/h7-36H,1-6H2
InChIKeyWODNQXXHGFYKPL-UHFFFAOYSA-N
XLogP16.17
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.80
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 102170394) is 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is C=Cc1ccc(OP2(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=NP(Oc3ccc(C=C)cc3)(Oc3ccc(C=C)cc3)=N2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is WODNQXXHGFYKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N3O6P3/c1-7-37-13-25-43(26-14-37)52-58(53-44-27-15-38(8-2)16-28-44)49-59(54-45-29-17-39(9-3)18-30-45,55-46-31-19-40(10-4)20-32-46)51-60(50-58,56-47-33-21-41(11-5)22-34-47)57-48-35-23-42(12-6)24-36-48/h7-36H,1-6H2.
What are the key properties of 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 849.80 g/mol, XLogP of 16.17, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexakis(4-ethenylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 102170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).