1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

C30H24N9O6P3 — CID 91159326

IUPAC1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
SMILESc1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1
InChIInChI=1S/C30H24N9O6P3/c1-7-19-31-25(13-1)40-38-46(42-27-15-3-9-21-33-27)37-48(44-29-17-5-11-23-35-29,45-30-18-6-12-24-36-30)39(41-26-14-2-8-20-32-26)47(38)43-28-16-4-10-22-34-28/h1-24H
InChIKeyIHRNGBIPKPCIQT-UHFFFAOYSA-N
MW699.50 g/mol
LogP7.68
Rot. Bonds12

About 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (PubChem CID 91159326) has the molecular formula C30H24N9O6P3 and a molecular weight of 699.50 g/mol. Its IUPAC name is 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.

Molecular Properties

Compound Name1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
PubChem CID91159326
Molecular FormulaC30H24N9O6P3
Molecular Weight699.50 g/mol
Exact Mass699.11
IUPAC Name1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
SMILESc1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1
InChIInChI=1S/C30H24N9O6P3/c1-7-19-31-25(13-1)40-38-46(42-27-15-3-9-21-33-27)37-48(44-29-17-5-11-23-35-29,45-30-18-6-12-24-36-30)39(41-26-14-2-8-20-32-26)47(38)43-28-16-4-10-22-34-28/h1-24H
InChIKeyIHRNGBIPKPCIQT-UHFFFAOYSA-N
XLogP7.68
TPSA151.56 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.50
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The IUPAC name of 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (CID 91159326) is 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.
What is the SMILES notation for 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The canonical SMILES for 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is c1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1.
What is the InChIKey of 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
The InChIKey is IHRNGBIPKPCIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N9O6P3/c1-7-19-31-25(13-1)40-38-46(42-27-15-3-9-21-33-27)37-48(44-29-17-5-11-23-35-29,45-30-18-6-12-24-36-30)39(41-26-14-2-8-20-32-26)47(38)43-28-16-4-10-22-34-28/h1-24H.
What are the key properties of 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?
1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene has a molecular weight of 699.50 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,5,6-hexapyridin-2-yloxy-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is sourced from PubChem (CID 91159326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).