1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene

C40H32N12O8P4 — CID 90793819

IUPAC1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
SMILESc1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1
InChIInChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-50-61(56-36-20-4-12-28-44-36)49-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52(55-35-19-3-11-27-43-35)63(58-38-22-6-14-30-46-38)51(54-34-18-2-10-26-42-34)62(50)57-37-21-5-13-29-45-37/h1-32H
InChIKeyRBQKNFKSLTUXDA-UHFFFAOYSA-N
MW932.67 g/mol
LogP10.07
Rot. Bonds16

About 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene

1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene (PubChem CID 90793819) has the molecular formula C40H32N12O8P4 and a molecular weight of 932.67 g/mol. Its IUPAC name is 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene.

Molecular Properties

Compound Name1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
PubChem CID90793819
Molecular FormulaC40H32N12O8P4
Molecular Weight932.67 g/mol
Exact Mass932.14
IUPAC Name1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
SMILESc1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1
InChIInChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-50-61(56-36-20-4-12-28-44-36)49-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52(55-35-19-3-11-27-43-35)63(58-38-22-6-14-30-46-38)51(54-34-18-2-10-26-42-34)62(50)57-37-21-5-13-29-45-37/h1-32H
InChIKeyRBQKNFKSLTUXDA-UHFFFAOYSA-N
XLogP10.07
TPSA199.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.67
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The IUPAC name of 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene (CID 90793819) is 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene.
What is the SMILES notation for 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The canonical SMILES for 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene is c1ccc(ON2P(Oc3ccccn3)N=P(Oc3ccccn3)(Oc3ccccn3)N(Oc3ccccn3)P(Oc3ccccn3)N(Oc3ccccn3)P2Oc2ccccn2)nc1.
What is the InChIKey of 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The InChIKey is RBQKNFKSLTUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N12O8P4/c1-9-25-41-33(17-1)53-50-61(56-36-20-4-12-28-44-36)49-64(59-39-23-7-15-31-47-39,60-40-24-8-16-32-48-40)52(55-35-19-3-11-27-43-35)63(58-38-22-6-14-30-46-38)51(54-34-18-2-10-26-42-34)62(50)57-37-21-5-13-29-45-37/h1-32H.
What are the key properties of 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene has a molecular weight of 932.67 g/mol, XLogP of 10.07, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,5,6,7,8-octapyridin-2-yloxy-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene is sourced from PubChem (CID 90793819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).