dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate

C52H46N3O20P3 — CID 139164778

About dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate

dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate (PubChem CID 139164778) has the molecular formula C52H46N3O20P3 and a molecular weight of 1125.86 g/mol. Its IUPAC name is dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate
• PubChem CID: 139164778
• Molecular Formula: C52H46N3O20P3
• Molecular Weight: 1125.86 g/mol
• Exact Mass: 1125.19
• IUPAC Name: dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(OP2(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)=NP(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)=NP(c3ccccc3)(c3ccccc3)=N2)cc(C(=O)OC)c1
• InChI: InChI=1S/C52H46N3O20P3/c1-64-45(56)31-19-32(46(57)65-2)24-39(23-31)72-77(73-40-25-33(47(58)66-3)20-34(26-40)48(59)67-4)53-76(43-15-11-9-12-16-43,44-17-13-10-14-18-44)54-78(55-77,74-41-27-35(49(60)68-5)21-36(28-41)50(61)69-6)75-42-29-37(51(62)70-7)22-38(30-42)52(63)71-8/h9-30H,1-8H3
• InChIKey: NIKFMOSIBCBTSD-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 284.40 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.86
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate (CID 139164778) is dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OP2(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)=NP(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)(Oc3cc(C(=O)OC)cc(C(=O)OC)c3)=NP(c3ccccc3)(c3ccccc3)=N2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate?

The InChIKey is NIKFMOSIBCBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N3O20P3/c1-64-45(56)31-19-32(46(57)65-2)24-39(23-31)72-77(73-40-25-33(47(58)66-3)20-34(26-40)48(59)67-4)53-76(43-15-11-9-12-16-43,44-17-13-10-14-18-44)54-78(55-77,74-41-27-35(49(60)68-5)21-36(28-41)50(61)69-6)75-42-29-37(51(62)70-7)22-38(30-42)52(63)71-8/h9-30H,1-8H3.

What are the key properties of dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate?

dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate has a molecular weight of 1125.86 g/mol, XLogP of 9.27, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2,4,4-tris[3,5-bis(methoxycarbonyl)phenoxy]-6,6-diphenyl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 139164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).