methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate

C40H30Br4N3O10P3 — CID 158364253

IUPACmethyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OP2(Oc3ccc(C(=O)OC)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=N2)cc1
InChIInChI=1S/C40H30Br4N3O10P3/c1-50-39(48)27-3-15-33(16-4-27)52-58(53-34-17-5-28(6-18-34)40(49)51-2)45-59(54-35-19-7-29(41)8-20-35,55-36-21-9-30(42)10-22-36)47-60(46-58,56-37-23-11-31(43)12-24-37)57-38-25-13-32(44)14-26-38/h3-26H,1-2H3
InChIKeyGTVIGIPREWZQAR-UHFFFAOYSA-N
MW1125.23 g/mol
LogP14.94
Rot. Bonds14

About methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate

methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate (PubChem CID 158364253) has the molecular formula C40H30Br4N3O10P3 and a molecular weight of 1125.23 g/mol. Its IUPAC name is methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
PubChem CID158364253
Molecular FormulaC40H30Br4N3O10P3
Molecular Weight1125.23 g/mol
Exact Mass1120.79
IUPAC Namemethyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OP2(Oc3ccc(C(=O)OC)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=N2)cc1
InChIInChI=1S/C40H30Br4N3O10P3/c1-50-39(48)27-3-15-33(16-4-27)52-58(53-34-17-5-28(6-18-34)40(49)51-2)45-59(54-35-19-7-29(41)8-20-35,55-36-21-9-30(42)10-22-36)47-60(46-58,56-37-23-11-31(43)12-24-37)57-38-25-13-32(44)14-26-38/h3-26H,1-2H3
InChIKeyGTVIGIPREWZQAR-UHFFFAOYSA-N
XLogP14.94
TPSA145.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.23
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate with MolForge

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Related Compounds

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methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
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(4-methoxycarbonylphenyl) 3-bromobenzoate
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methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
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
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
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bis(4-methoxycarbonylphenyl) oxalate
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methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate (CID 158364253) is methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate is COC(=O)c1ccc(OP2(Oc3ccc(C(=O)OC)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=NP(Oc3ccc(Br)cc3)(Oc3ccc(Br)cc3)=N2)cc1.
What is the InChIKey of methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?
The InChIKey is GTVIGIPREWZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Br4N3O10P3/c1-50-39(48)27-3-15-33(16-4-27)52-58(53-34-17-5-28(6-18-34)40(49)51-2)45-59(54-35-19-7-29(41)8-20-35,55-36-21-9-30(42)10-22-36)47-60(46-58,56-37-23-11-31(43)12-24-37)57-38-25-13-32(44)14-26-38/h3-26H,1-2H3.
What are the key properties of methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate?
methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate has a molecular weight of 1125.23 g/mol, XLogP of 14.94, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate is sourced from PubChem (CID 158364253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).