2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C35H35FN3O5P3 — CID 23419256

IUPAC2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCc1cccc(OP2(F)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=N2)c1
InChIInChI=1S/C35H35FN3O5P3/c1-26-11-6-16-31(21-26)40-45(36)37-46(41-32-17-7-12-27(2)22-32,42-33-18-8-13-28(3)23-33)39-47(38-45,43-34-19-9-14-29(4)24-34)44-35-20-10-15-30(5)25-35/h6-25H,1-5H3
InChIKeyJIQZMKVXZSHYOX-UHFFFAOYSA-N
MW689.60 g/mol
LogP12.75
Rot. Bonds10

About 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 23419256) has the molecular formula C35H35FN3O5P3 and a molecular weight of 689.60 g/mol. Its IUPAC name is 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID23419256
Molecular FormulaC35H35FN3O5P3
Molecular Weight689.60 g/mol
Exact Mass689.18
IUPAC Name2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCc1cccc(OP2(F)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=N2)c1
InChIInChI=1S/C35H35FN3O5P3/c1-26-11-6-16-31(21-26)40-45(36)37-46(41-32-17-7-12-27(2)22-32,42-33-18-8-13-28(3)23-33)39-47(38-45,43-34-19-9-14-29(4)24-34)44-35-20-10-15-30(5)25-35/h6-25H,1-5H3
InChIKeyJIQZMKVXZSHYOX-UHFFFAOYSA-N
XLogP12.75
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-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-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 23419256) is 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is Cc1cccc(OP2(F)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=NP(Oc3cccc(C)c3)(Oc3cccc(C)c3)=N2)c1.
What is the InChIKey of 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is JIQZMKVXZSHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN3O5P3/c1-26-11-6-16-31(21-26)40-45(36)37-46(41-32-17-7-12-27(2)22-32,42-33-18-8-13-28(3)23-33)39-47(38-45,43-34-19-9-14-29(4)24-34)44-35-20-10-15-30(5)25-35/h6-25H,1-5H3.
What are the key properties of 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 689.60 g/mol, XLogP of 12.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 23419256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).