1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

C36H36N9O6P3 — CID 91201021

About 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene

1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (PubChem CID 91201021) has the molecular formula C36H36N9O6P3 and a molecular weight of 783.66 g/mol. Its IUPAC name is 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.

Molecular Properties

• Compound Name: 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
• PubChem CID: 91201021
• Molecular Formula: C36H36N9O6P3
• Molecular Weight: 783.66 g/mol
• Exact Mass: 783.20
• IUPAC Name: 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene
• SMILES: Cc1ccnc(ON2P(Oc3cc(C)ccn3)N=P(Oc3cc(C)ccn3)(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P2Oc2cc(C)ccn2)c1
• InChI: InChI=1S/C36H36N9O6P3/c1-25-7-13-37-31(19-25)46-44-52(48-33-21-27(3)9-15-39-33)43-54(50-35-23-29(5)11-17-41-35,51-36-24-30(6)12-18-42-36)45(47-32-20-26(2)8-14-38-32)53(44)49-34-22-28(4)10-16-40-34/h7-24H,1-6H3
• InChIKey: OXYIQCDQLYAPRZ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 151.56 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.66
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?

The IUPAC name of 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene (CID 91201021) is 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene.

What is the SMILES notation for 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?

The canonical SMILES for 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is Cc1ccnc(ON2P(Oc3cc(C)ccn3)N=P(Oc3cc(C)ccn3)(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P2Oc2cc(C)ccn2)c1.

What is the InChIKey of 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?

The InChIKey is OXYIQCDQLYAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N9O6P3/c1-25-7-13-37-31(19-25)46-44-52(48-33-21-27(3)9-15-39-33)43-54(50-35-23-29(5)11-17-41-35,51-36-24-30(6)12-18-42-36)45(47-32-20-26(2)8-14-38-32)53(44)49-34-22-28(4)10-16-40-34/h7-24H,1-6H3.

What are the key properties of 1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene?

1,2,2,4,5,6-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene has a molecular weight of 783.66 g/mol, XLogP of 9.53, 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-hexakis[(4-methyl-2-pyridinyl)oxy]-1,3,5-triaza-2λ5,4,6-triphosphacyclohex-2-ene is sourced from PubChem (CID 91201021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).