2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C6H6F14N4O3P4 — CID 59283689

IUPAC2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESFC(F)(F)COP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1
InChIInChI=1S/C6H6F14N4O3P4/c7-4(8,9)1-25-29(18)21-28(16,17)22-30(19,26-2-5(10,11)12)24-31(20,23-29)27-3-6(13,14)15/h1-3H2
InChIKeyXVRVYRUTAZCMIS-UHFFFAOYSA-N
MW572.01 g/mol
LogP9.37
Rot. Bonds6

About 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 59283689) has the molecular formula C6H6F14N4O3P4 and a molecular weight of 572.01 g/mol. Its IUPAC name is 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
PubChem CID59283689
Molecular FormulaC6H6F14N4O3P4
Molecular Weight572.01 g/mol
Exact Mass571.92
IUPAC Name2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESFC(F)(F)COP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1
InChIInChI=1S/C6H6F14N4O3P4/c7-4(8,9)1-25-29(18)21-28(16,17)22-30(19,26-2-5(10,11)12)24-31(20,23-29)27-3-6(13,14)15/h1-3H2
InChIKeyXVRVYRUTAZCMIS-UHFFFAOYSA-N
XLogP9.37
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.01
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The IUPAC name of 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 59283689) is 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.
What is the SMILES notation for 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The canonical SMILES for 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is FC(F)(F)COP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1.
What is the InChIKey of 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The InChIKey is XVRVYRUTAZCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F14N4O3P4/c7-4(8,9)1-25-29(18)21-28(16,17)22-30(19,26-2-5(10,11)12)24-31(20,23-29)27-3-6(13,14)15/h1-3H2.
What are the key properties of 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 572.01 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,8-pentafluoro-4,6,8-tris(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 59283689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).