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

C30H44N3O6P3+2 — CID 23614936

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

2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (PubChem CID 23614936) has the molecular formula C30H44N3O6P3+2 and a molecular weight of 635.62 g/mol. Its IUPAC name is 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.

Molecular Properties

• Compound Name: 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
• PubChem CID: 23614936
• Molecular Formula: C30H44N3O6P3+2
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
• SMILES: CCCOP1(Oc2ccc(C)cc2)=N[P+](OCCC)(Oc2ccc(C)cc2)N[P+](OCCC)(Oc2ccc(C)cc2)N1
• InChI: InChI=1S/C30H44N3O6P3/c1-7-22-34-40(37-28-16-10-25(4)11-17-28)31-41(35-23-8-2,38-29-18-12-26(5)13-19-29)33-42(32-40,36-24-9-3)39-30-20-14-27(6)15-21-30/h10-21,31-32H,7-9,22-24H2,1-6H3/q+2
• InChIKey: DFSRXGRZHLCLDQ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene (CID 23614936) is 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene.

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

The canonical SMILES for 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is CCCOP1(Oc2ccc(C)cc2)=N[P+](OCCC)(Oc2ccc(C)cc2)N[P+](OCCC)(Oc2ccc(C)cc2)N1.

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

The InChIKey is DFSRXGRZHLCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N3O6P3/c1-7-22-34-40(37-28-16-10-25(4)11-17-28)31-41(35-23-8-2,38-29-18-12-26(5)13-19-29)33-42(32-40,36-24-9-3)39-30-20-14-27(6)15-21-30/h10-21,31-32H,7-9,22-24H2,1-6H3/q+2.

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

2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene has a molecular weight of 635.62 g/mol, XLogP of 9.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris(4-methylphenoxy)-2,4,6-tripropoxy-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene is sourced from PubChem (CID 23614936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).