4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol

C40H38N3O11P3+2 — CID 123276392

About 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol

4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol (PubChem CID 123276392) has the molecular formula C40H38N3O11P3+2 and a molecular weight of 829.68 g/mol. Its IUPAC name is 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol.

Molecular Properties

• Compound Name: 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol
• PubChem CID: 123276392
• Molecular Formula: C40H38N3O11P3+2
• Molecular Weight: 829.68 g/mol
• Exact Mass: 829.17
• IUPAC Name: 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol
• SMILES: CC1N[P+]2(Oc3ccc(O)cc3)C(NP(Oc3ccccc3)(Oc3ccc(O)cc3)=N[P+]1(Oc1ccc(O)cc1)Oc1ccc(O)cc1)C2Oc1ccc(O)cc1
• InChI: InChI=1S/C40H36N3O11P3/c1-27-41-55(50-35-19-9-29(45)10-20-35)39(40(55)49-33-17-7-28(44)8-18-33)42-57(53-34-5-3-2-4-6-34,54-38-25-15-32(48)16-26-38)43-56(27,51-36-21-11-30(46)12-22-36)52-37-23-13-31(47)14-24-37/h2-27,39-42H,1H3,(H3-2,44,45,46,47,48)/p+2
• InChIKey: KXRSJDWVNWEION-UHFFFAOYSA-P
• XLogP: 9.75
• TPSA: 192.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	829.68
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol?

The IUPAC name of 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol (CID 123276392) is 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol.

What is the SMILES notation for 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol?

The canonical SMILES for 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol is CC1N[P+]2(Oc3ccc(O)cc3)C(NP(Oc3ccccc3)(Oc3ccc(O)cc3)=N[P+]1(Oc1ccc(O)cc1)Oc1ccc(O)cc1)C2Oc1ccc(O)cc1.

What is the InChIKey of 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol?

The InChIKey is KXRSJDWVNWEION-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H36N3O11P3/c1-27-41-55(50-35-19-9-29(45)10-20-35)39(40(55)49-33-17-7-28(44)8-18-33)42-57(53-34-5-3-2-4-6-34,54-38-25-15-32(48)16-26-38)43-56(27,51-36-21-11-30(46)12-22-36)52-37-23-13-31(47)14-24-37/h2-27,39-42H,1H3,(H3-2,44,45,46,47,48)/p+2.

What are the key properties of 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol?

4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol has a molecular weight of 829.68 g/mol, XLogP of 9.75, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1,4,4,6-tetrakis(4-hydroxyphenoxy)-3-methyl-6-phenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]non-5-en-9-yl]oxy]phenol is sourced from PubChem (CID 123276392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).