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

C42H38N3O10P3 — CID 71274514

IUPAC4-[[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
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
InChIInChI=1S/C42H38N3O10P3/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)
InChIKeyRSNPYZLDGHQVLQ-UHFFFAOYSA-N
MW837.70 g/mol
LogP12.94
Rot. Bonds14

About 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

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 (PubChem CID 71274514) has the molecular formula C42H38N3O10P3 and a molecular weight of 837.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID71274514
Molecular FormulaC42H38N3O10P3
Molecular Weight837.70 g/mol
Exact Mass837.18
IUPAC Name4-[[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
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
InChIInChI=1S/C42H38N3O10P3/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)
InChIKeyRSNPYZLDGHQVLQ-UHFFFAOYSA-N
XLogP12.94
TPSA167.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.70
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is RSNPYZLDGHQVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N3O10P3/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).
What are the key properties of 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?
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 has a molecular weight of 837.70 g/mol, XLogP of 12.94, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71274514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).