2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

C42H36Br6N3O6P3 — CID 13335082

IUPAC2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
SMILESBrCc1ccc(OP2(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=N2)cc1
InChIInChI=1S/C42H36Br6N3O6P3/c43-25-31-1-13-37(14-2-31)52-58(53-38-15-3-32(26-44)4-16-38)49-59(54-39-17-5-33(27-45)6-18-39,55-40-19-7-34(28-46)8-20-40)51-60(50-58,56-41-21-9-35(29-47)10-22-41)57-42-23-11-36(30-48)12-24-42/h1-24H,25-30H2
InChIKeyZEVWMFWRMYQPMD-UHFFFAOYSA-N
MW1251.11 g/mol
LogP17.68
Rot. Bonds18

About 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene (PubChem CID 13335082) has the molecular formula C42H36Br6N3O6P3 and a molecular weight of 1251.11 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
PubChem CID13335082
Molecular FormulaC42H36Br6N3O6P3
Molecular Weight1251.11 g/mol
Exact Mass1244.69
IUPAC Name2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
SMILESBrCc1ccc(OP2(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=N2)cc1
InChIInChI=1S/C42H36Br6N3O6P3/c43-25-31-1-13-37(14-2-31)52-58(53-38-15-3-32(26-44)4-16-38)49-59(54-39-17-5-33(27-45)6-18-39,55-40-19-7-34(28-46)8-20-40)51-60(50-58,56-41-21-9-35(29-47)10-22-41)57-42-23-11-36(30-48)12-24-42/h1-24H,25-30H2
InChIKeyZEVWMFWRMYQPMD-UHFFFAOYSA-N
XLogP17.68
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.11
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-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-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene (CID 13335082) is 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene is BrCc1ccc(OP2(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=NP(Oc3ccc(CBr)cc3)(Oc3ccc(CBr)cc3)=N2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is ZEVWMFWRMYQPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36Br6N3O6P3/c43-25-31-1-13-37(14-2-31)52-58(53-38-15-3-32(26-44)4-16-38)49-59(54-39-17-5-33(27-45)6-18-39,55-40-19-7-34(28-46)8-20-40)51-60(50-58,56-41-21-9-35(29-47)10-22-41)57-42-23-11-36(30-48)12-24-42/h1-24H,25-30H2.
What are the key properties of 2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis[4-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 1251.11 g/mol, XLogP of 17.68, 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-(bromomethyl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 13335082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).