4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid

C51H48N3O15P3 — CID 166637626

About 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid

4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid (PubChem CID 166637626) has the molecular formula C51H48N3O15P3 and a molecular weight of 1035.87 g/mol. Its IUPAC name is 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid
• PubChem CID: 166637626
• Molecular Formula: C51H48N3O15P3
• Molecular Weight: 1035.87 g/mol
• Exact Mass: 1035.23
• IUPAC Name: 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid
• SMILES: C=CCc1ccc(OP2(Oc3ccc(C(=O)O)cc3)=NP(Oc3ccc(C(=O)O)cc3)(Oc3ccc(CC=C)cc3OC)=NP(Oc3ccc(C(=O)O)cc3)(Oc3ccc(CC=C)cc3OC)=N2)c(OC)c1
• InChI: InChI=1S/C51H48N3O15P3/c1-7-10-34-13-28-43(46(31-34)61-4)67-70(64-40-22-16-37(17-23-40)49(55)56)52-71(65-41-24-18-38(19-25-41)50(57)58,68-44-29-14-35(11-8-2)32-47(44)62-5)54-72(53-70,66-42-26-20-39(21-27-42)51(59)60)69-45-30-15-36(12-9-3)33-48(45)63-6/h7-9,13-33H,1-3,10-12H2,4-6H3,(H,55,56)(H,57,58)(H,59,60)
• InChIKey: YIRGZMMVKRBMKA-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 232.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.87
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid?

The IUPAC name of 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid (CID 166637626) is 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid is C=CCc1ccc(OP2(Oc3ccc(C(=O)O)cc3)=NP(Oc3ccc(C(=O)O)cc3)(Oc3ccc(CC=C)cc3OC)=NP(Oc3ccc(C(=O)O)cc3)(Oc3ccc(CC=C)cc3OC)=N2)c(OC)c1.

What is the InChIKey of 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid?

The InChIKey is YIRGZMMVKRBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N3O15P3/c1-7-10-34-13-28-43(46(31-34)61-4)67-70(64-40-22-16-37(17-23-40)49(55)56)52-71(65-41-24-18-38(19-25-41)50(57)58,68-44-29-14-35(11-8-2)32-47(44)62-5)54-72(53-70,66-42-26-20-39(21-27-42)51(59)60)69-45-30-15-36(12-9-3)33-48(45)63-6/h7-9,13-33H,1-3,10-12H2,4-6H3,(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid?

4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid has a molecular weight of 1035.87 g/mol, XLogP of 13.62, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis(4-carboxyphenoxy)-2,4,6-tris(2-methoxy-4-prop-2-enylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoic acid is sourced from PubChem (CID 166637626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).