1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone

C8H18F4N4O4P4 — CID 89089973

IUPAC1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone
SMILESCCOP1(F)=NP(F)(OCC)=NP(F)(C(C)=O)=NP(F)(OCC)=N1
InChIInChI=1S/C8H18F4N4O4P4/c1-5-18-22(10)13-21(9,8(4)17)14-23(11,19-6-2)16-24(12,15-22)20-7-3/h5-7H2,1-4H3
InChIKeyBBZPKYNUAGHXMF-UHFFFAOYSA-N
MW434.14 g/mol
LogP7.40
Rot. Bonds7

About 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone

1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone (PubChem CID 89089973) has the molecular formula C8H18F4N4O4P4 and a molecular weight of 434.14 g/mol. Its IUPAC name is 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone
PubChem CID89089973
Molecular FormulaC8H18F4N4O4P4
Molecular Weight434.14 g/mol
Exact Mass434.02
IUPAC Name1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone
SMILESCCOP1(F)=NP(F)(OCC)=NP(F)(C(C)=O)=NP(F)(OCC)=N1
InChIInChI=1S/C8H18F4N4O4P4/c1-5-18-22(10)13-21(9,8(4)17)14-23(11,19-6-2)16-24(12,15-22)20-7-3/h5-7H2,1-4H3
InChIKeyBBZPKYNUAGHXMF-UHFFFAOYSA-N
XLogP7.40
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.14
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone?
The IUPAC name of 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone (CID 89089973) is 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone.
What is the SMILES notation for 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone?
The canonical SMILES for 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone is CCOP1(F)=NP(F)(OCC)=NP(F)(C(C)=O)=NP(F)(OCC)=N1.
What is the InChIKey of 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone?
The InChIKey is BBZPKYNUAGHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F4N4O4P4/c1-5-18-22(10)13-21(9,8(4)17)14-23(11,19-6-2)16-24(12,15-22)20-7-3/h5-7H2,1-4H3.
What are the key properties of 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone?
1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone has a molecular weight of 434.14 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6,8-triethoxy-2,4,6,8-tetrafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl)ethanone is sourced from PubChem (CID 89089973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).