2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene

C33H50N3O6P3+2 — CID 23614916

About 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene

2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (PubChem CID 23614916) has the molecular formula C33H50N3O6P3+2 and a molecular weight of 677.70 g/mol. Its IUPAC name is 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.

Molecular Properties

• Compound Name: 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
• PubChem CID: 23614916
• Molecular Formula: C33H50N3O6P3+2
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.29
• IUPAC Name: 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
• SMILES: CCCCOP1(Oc2ccc(C)cc2)=N[P+](OCCCC)(Oc2ccc(C)cc2)N[P+](OCCCC)(Oc2ccc(C)cc2)N1
• InChI: InChI=1S/C33H50N3O6P3/c1-7-10-25-37-43(40-31-19-13-28(4)14-20-31)34-44(38-26-11-8-2,41-32-21-15-29(5)16-22-32)36-45(35-43,39-27-12-9-3)42-33-23-17-30(6)18-24-33/h13-24,34-35H,7-12,25-27H2,1-6H3/q+2
• InChIKey: FDIFKKLYZBVMPB-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?

The IUPAC name of 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (CID 23614916) is 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.

What is the SMILES notation for 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?

The canonical SMILES for 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is CCCCOP1(Oc2ccc(C)cc2)=N[P+](OCCCC)(Oc2ccc(C)cc2)N[P+](OCCCC)(Oc2ccc(C)cc2)N1.

What is the InChIKey of 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?

The InChIKey is FDIFKKLYZBVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N3O6P3/c1-7-10-25-37-43(40-31-19-13-28(4)14-20-31)34-44(38-26-11-8-2,41-32-21-15-29(5)16-22-32)36-45(35-43,39-27-12-9-3)42-33-23-17-30(6)18-24-33/h13-24,34-35H,7-12,25-27H2,1-6H3/q+2.

What are the key properties of 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene?

2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene has a molecular weight of 677.70 g/mol, XLogP of 11.09, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tributoxy-2,4,6-tris(4-methylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is sourced from PubChem (CID 23614916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).