4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine

C24H20F4N5O4P3 — CID 23419328

About 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine

4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine (PubChem CID 23419328) has the molecular formula C24H20F4N5O4P3 and a molecular weight of 611.37 g/mol. Its IUPAC name is 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine.

Molecular Properties

• Compound Name: 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine
• PubChem CID: 23419328
• Molecular Formula: C24H20F4N5O4P3
• Molecular Weight: 611.37 g/mol
• Exact Mass: 611.07
• IUPAC Name: 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine
• SMILES: NP1(N)=NP(Oc2ccc(F)cc2)(Oc2ccc(F)cc2)=NP(Oc2ccc(F)cc2)(Oc2ccc(F)cc2)=N1
• InChI: InChI=1S/C24H20F4N5O4P3/c25-17-1-9-21(10-2-17)34-39(35-22-11-3-18(26)4-12-22)31-38(29,30)32-40(33-39,36-23-13-5-19(27)6-14-23)37-24-15-7-20(28)8-16-24/h1-16H,29-30H2
• InChIKey: MDKRDWZVVUHUPB-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 126.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.37
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine?

The IUPAC name of 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine (CID 23419328) is 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine.

What is the SMILES notation for 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine?

The canonical SMILES for 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine is NP1(N)=NP(Oc2ccc(F)cc2)(Oc2ccc(F)cc2)=NP(Oc2ccc(F)cc2)(Oc2ccc(F)cc2)=N1.

What is the InChIKey of 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine?

The InChIKey is MDKRDWZVVUHUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N5O4P3/c25-17-1-9-21(10-2-17)34-39(35-22-11-3-18(26)4-12-22)31-38(29,30)32-40(33-39,36-23-13-5-19(27)6-14-23)37-24-15-7-20(28)8-16-24/h1-16H,29-30H2.

What are the key properties of 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine?

4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine has a molecular weight of 611.37 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6,6-tetrakis(4-fluorophenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2-diamine is sourced from PubChem (CID 23419328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).