2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde

C3H3F5N4O3P4 — CID 129015267

IUPAC2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde
SMILESO=CP1(F)=NP(F)(F)=NP(F)(C=O)=NP(F)(C=O)=N1
InChIInChI=1S/C3H3F5N4O3P4/c4-16(1-13)9-17(5,2-14)11-19(7,8)12-18(6,3-15)10-16/h1-3H
InChIKeyXOAVLGOXLRMDAU-UHFFFAOYSA-N
MW361.97 g/mol
LogP5.46
Rot. Bonds3

About 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde

2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde (PubChem CID 129015267) has the molecular formula C3H3F5N4O3P4 and a molecular weight of 361.97 g/mol. Its IUPAC name is 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde.

Molecular Properties

Compound Name2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde
PubChem CID129015267
Molecular FormulaC3H3F5N4O3P4
Molecular Weight361.97 g/mol
Exact Mass361.91
IUPAC Name2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde
SMILESO=CP1(F)=NP(F)(F)=NP(F)(C=O)=NP(F)(C=O)=N1
InChIInChI=1S/C3H3F5N4O3P4/c4-16(1-13)9-17(5,2-14)11-19(7,8)12-18(6,3-15)10-16/h1-3H
InChIKeyXOAVLGOXLRMDAU-UHFFFAOYSA-N
XLogP5.46
TPSA100.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde?
The IUPAC name of 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde (CID 129015267) is 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde.
What is the SMILES notation for 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde?
The canonical SMILES for 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde is O=CP1(F)=NP(F)(F)=NP(F)(C=O)=NP(F)(C=O)=N1.
What is the InChIKey of 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde?
The InChIKey is XOAVLGOXLRMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5N4O3P4/c4-16(1-13)9-17(5,2-14)11-19(7,8)12-18(6,3-15)10-16/h1-3H.
What are the key properties of 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde?
2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde has a molecular weight of 361.97 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,8-pentafluoro-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4,6-tricarbaldehyde is sourced from PubChem (CID 129015267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).