2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C40H32N12O8P4 — CID 101220849

IUPAC2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESc1ccc(OP2(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=N2)nc1
InChIInChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-61(54-34-18-2-10-26-42-34)49-62(55-35-19-3-11-27-43-35,56-36-20-4-12-28-44-36)51-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52-63(50-61,57-37-21-5-13-29-45-37)58-38-22-6-14-30-46-38/h1-32H
InChIKeyNQLNRQHMSVFPMA-UHFFFAOYSA-N
MW932.67 g/mol
LogP11.58
Rot. Bonds16

About 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 101220849) has the molecular formula C40H32N12O8P4 and a molecular weight of 932.67 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
PubChem CID101220849
Molecular FormulaC40H32N12O8P4
Molecular Weight932.67 g/mol
Exact Mass932.14
IUPAC Name2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESc1ccc(OP2(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=N2)nc1
InChIInChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-61(54-34-18-2-10-26-42-34)49-62(55-35-19-3-11-27-43-35,56-36-20-4-12-28-44-36)51-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52-63(50-61,57-37-21-5-13-29-45-37)58-38-22-6-14-30-46-38/h1-32H
InChIKeyNQLNRQHMSVFPMA-UHFFFAOYSA-N
XLogP11.58
TPSA226.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.67
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-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 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The IUPAC name of 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 101220849) is 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.
What is the SMILES notation for 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The canonical SMILES for 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is c1ccc(OP2(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=NP(Oc3ccccn3)(Oc3ccccn3)=N2)nc1.
What is the InChIKey of 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The InChIKey is NQLNRQHMSVFPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-61(54-34-18-2-10-26-42-34)49-62(55-35-19-3-11-27-43-35,56-36-20-4-12-28-44-36)51-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52-63(50-61,57-37-21-5-13-29-45-37)58-38-22-6-14-30-46-38/h1-32H.
What are the key properties of 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 932.67 g/mol, XLogP of 11.58, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6,8,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 101220849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).