2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene

C9H11F19N6O4P6 — CID 89090016

IUPAC2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene
SMILESCP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1
InChIInChI=1S/C9H11F19N6O4P6/c1-39(22)29-40(23,24)31-42(26,36-3-7(13,14)15)33-44(28,38-5-9(19,20)21)34-43(27,37-4-8(16,17)18)32-41(25,30-39)35-2-6(10,11)12/h2-5H2,1H3
InChIKeyJRAKLHACEJMVRV-UHFFFAOYSA-N
MW814.03 g/mol
LogP13.49
Rot. Bonds8

About 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene

2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene (PubChem CID 89090016) has the molecular formula C9H11F19N6O4P6 and a molecular weight of 814.03 g/mol. Its IUPAC name is 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene
PubChem CID89090016
Molecular FormulaC9H11F19N6O4P6
Molecular Weight814.03 g/mol
Exact Mass813.90
IUPAC Name2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene
SMILESCP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1
InChIInChI=1S/C9H11F19N6O4P6/c1-39(22)29-40(23,24)31-42(26,36-3-7(13,14)15)33-44(28,38-5-9(19,20)21)34-43(27,37-4-8(16,17)18)32-41(25,30-39)35-2-6(10,11)12/h2-5H2,1H3
InChIKeyJRAKLHACEJMVRV-UHFFFAOYSA-N
XLogP13.49
TPSA111.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene?
The IUPAC name of 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene (CID 89090016) is 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene is CP1(F)=NP(F)(F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=NP(F)(OCC(F)(F)F)=N1.
What is the InChIKey of 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene?
The InChIKey is JRAKLHACEJMVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F19N6O4P6/c1-39(22)29-40(23,24)31-42(26,36-3-7(13,14)15)33-44(28,38-5-9(19,20)21)34-43(27,37-4-8(16,17)18)32-41(25,30-39)35-2-6(10,11)12/h2-5H2,1H3.
What are the key properties of 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene?
2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene has a molecular weight of 814.03 g/mol, XLogP of 13.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,8,10,12-heptafluoro-4-methyl-6,8,10,12-tetrakis(2,2,2-trifluoroethoxy)-1,3,5,7,9,11-hexaza-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 89090016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).