3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol

C36H30N3O18P3 — CID 154420652

About 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol

3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol (PubChem CID 154420652) has the molecular formula C36H30N3O18P3 and a molecular weight of 885.56 g/mol. Its IUPAC name is 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol
• PubChem CID: 154420652
• Molecular Formula: C36H30N3O18P3
• Molecular Weight: 885.56 g/mol
• Exact Mass: 885.07
• IUPAC Name: 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol
• SMILES: Oc1cccc(OP2(Oc3cccc(O)c3O)=NP(Oc3cccc(O)c3O)(Oc3cccc(O)c3O)=NP(Oc3cccc(O)c3O)(Oc3cccc(O)c3O)=N2)c1O
• InChI: InChI=1S/C36H30N3O18P3/c40-19-7-1-13-25(31(19)46)52-58(53-26-14-2-8-20(41)32(26)47)37-59(54-27-15-3-9-21(42)33(27)48,55-28-16-4-10-22(43)34(28)49)39-60(38-58,56-29-17-5-11-23(44)35(29)50)57-30-18-6-12-24(45)36(30)51/h1-18,40-51H
• InChIKey: XQSKWEWUOFKAGE-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 335.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.56
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol?

The IUPAC name of 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol (CID 154420652) is 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol.

What is the SMILES notation for 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol?

The canonical SMILES for 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol is Oc1cccc(OP2(Oc3cccc(O)c3O)=NP(Oc3cccc(O)c3O)(Oc3cccc(O)c3O)=NP(Oc3cccc(O)c3O)(Oc3cccc(O)c3O)=N2)c1O.

What is the InChIKey of 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol?

The InChIKey is XQSKWEWUOFKAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O18P3/c40-19-7-1-13-25(31(19)46)52-58(53-26-14-2-8-20(41)32(26)47)37-59(54-27-15-3-9-21(42)33(27)48,55-28-16-4-10-22(43)34(28)49)39-60(38-58,56-29-17-5-11-23(44)35(29)50)57-30-18-6-12-24(45)36(30)51/h1-18,40-51H.

What are the key properties of 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol?

3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol has a molecular weight of 885.56 g/mol, XLogP of 8.78, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,4,4,6,6-pentakis(2,3-dihydroxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzene-1,2-diol is sourced from PubChem (CID 154420652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).