disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate

C42H36N3Na2O10P3 — CID 160716484

IUPACdisodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate
SMILESCc1ccc(OP2(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=N2)cc1.[Na+].[Na+]
InChIInChI=1S/C42H38N3O10P3.2Na/c1-29-5-17-35(18-6-29)50-56(51-36-19-7-30(2)8-20-36)43-57(52-37-21-9-31(3)10-22-37,54-39-25-13-33(14-26-39)41(46)47)45-58(44-56,53-38-23-11-32(4)12-24-38)55-40-27-15-34(16-28-40)42(48)49;;/h5-28H,1-4H3,(H,46,47)(H,48,49);;/q;2*+1/p-2
InChIKeyBHVKKZJGISNGCF-UHFFFAOYSA-L
MW881.66 g/mol
LogP4.28
Rot. Bonds14

About disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate

disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate (PubChem CID 160716484) has the molecular formula C42H36N3Na2O10P3 and a molecular weight of 881.66 g/mol. Its IUPAC name is disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate.

Molecular Properties

Compound Namedisodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate
PubChem CID160716484
Molecular FormulaC42H36N3Na2O10P3
Molecular Weight881.66 g/mol
Exact Mass881.14
IUPAC Namedisodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate
SMILESCc1ccc(OP2(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=N2)cc1.[Na+].[Na+]
InChIInChI=1S/C42H38N3O10P3.2Na/c1-29-5-17-35(18-6-29)50-56(51-36-19-7-30(2)8-20-36)43-57(52-37-21-9-31(3)10-22-37,54-39-25-13-33(14-26-39)41(46)47)45-58(44-56,53-38-23-11-32(4)12-24-38)55-40-27-15-34(16-28-40)42(48)49;;/h5-28H,1-4H3,(H,46,47)(H,48,49);;/q;2*+1/p-2
InChIKeyBHVKKZJGISNGCF-UHFFFAOYSA-L
XLogP4.28
TPSA172.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.66
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate with MolForge

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Related Compounds

4-[[4-(4-carboxyphenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoic acid
CID 71274514
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
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
2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877865
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
azanium;sodium;terephthalate
CID 18352242
copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
CID 139079434
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
4-methylbenzoate;tetrabutylazanium
CID 66598661

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate?
The IUPAC name of disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate (CID 160716484) is disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate.
What is the SMILES notation for disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate?
The canonical SMILES for disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate is Cc1ccc(OP2(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C(=O)[O-])cc3)=N2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate?
The InChIKey is BHVKKZJGISNGCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H38N3O10P3.2Na/c1-29-5-17-35(18-6-29)50-56(51-36-19-7-30(2)8-20-36)43-57(52-37-21-9-31(3)10-22-37,54-39-25-13-33(14-26-39)41(46)47)45-58(44-56,53-38-23-11-32(4)12-24-38)55-40-27-15-34(16-28-40)42(48)49;;/h5-28H,1-4H3,(H,46,47)(H,48,49);;/q;2*+1/p-2.
What are the key properties of disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate?
disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate has a molecular weight of 881.66 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[4-(4-carboxylatophenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoate is sourced from PubChem (CID 160716484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).