tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate

C48H33N3O9 — CID 171716142

IUPACtris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccccc1/C=N/c1cccc(O)c1)c1cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)c1
InChIInChI=1S/C48H33N3O9/c52-40-16-7-13-37(25-40)49-28-31-10-1-4-19-43(31)58-46(55)34-22-35(47(56)59-44-20-5-2-11-32(44)29-50-38-14-8-17-41(53)26-38)24-36(23-34)48(57)60-45-21-6-3-12-33(45)30-51-39-15-9-18-42(54)27-39/h1-30,52-54H/b49-28+,50-29+,51-30+
InChIKeyGEZWGRXLHWKVSF-HSRDIQCSSA-N
MW795.80 g/mol
LogP9.71
Rot. Bonds12

About tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate

tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate (PubChem CID 171716142) has the molecular formula C48H33N3O9 and a molecular weight of 795.80 g/mol. Its IUPAC name is tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate
PubChem CID171716142
Molecular FormulaC48H33N3O9
Molecular Weight795.80 g/mol
Exact Mass795.22
IUPAC Nametris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccccc1/C=N/c1cccc(O)c1)c1cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)c1
InChIInChI=1S/C48H33N3O9/c52-40-16-7-13-37(25-40)49-28-31-10-1-4-19-43(31)58-46(55)34-22-35(47(56)59-44-20-5-2-11-32(44)29-50-38-14-8-17-41(53)26-38)24-36(23-34)48(57)60-45-21-6-3-12-33(45)30-51-39-15-9-18-42(54)27-39/h1-30,52-54H/b49-28+,50-29+,51-30+
InChIKeyGEZWGRXLHWKVSF-HSRDIQCSSA-N
XLogP9.71
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.80
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate
CID 46501086
[2-[(3-methylphenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 4152133
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
1-[3-[(2-ethoxyphenyl)methylideneamino]phenyl]ethanone
CID 693758
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
[4-[(3-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-methoxybenzoate
CID 136694209
phenyl 5-[(2,5-dihydroxyphenyl)methylideneamino]-2-hydroxybenzoate
CID 135492530
[2-[[[8-[2-[(2-benzoyloxyphenyl)methylidene]hydrazinyl]-8-oxooctanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3282649
[4-fluoro-2-(3-hydroxybenzoyl)oxyphenyl] 3-hydroxybenzoate
CID 46884130
(2-methanehydrazonoylphenyl) 2-hydroxybenzoate
CID 70187606
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525

Frequently Asked Questions

What is the IUPAC name of tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate (CID 171716142) is tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate is O=C(Oc1ccccc1/C=N/c1cccc(O)c1)c1cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)cc(C(=O)Oc2ccccc2/C=N/c2cccc(O)c2)c1.
What is the InChIKey of tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate?
The InChIKey is GEZWGRXLHWKVSF-HSRDIQCSSA-N. The full InChI is InChI=1S/C48H33N3O9/c52-40-16-7-13-37(25-40)49-28-31-10-1-4-19-43(31)58-46(55)34-22-35(47(56)59-44-20-5-2-11-32(44)29-50-38-14-8-17-41(53)26-38)24-36(23-34)48(57)60-45-21-6-3-12-33(45)30-51-39-15-9-18-42(54)27-39/h1-30,52-54H/b49-28+,50-29+,51-30+.
What are the key properties of tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate?
tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate has a molecular weight of 795.80 g/mol, XLogP of 9.71, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 171716142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).