tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate

C48H36N6O6 — CID 59757248

IUPACtris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
SMILESCc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)c2)c(/N=N/c2ccccc2)c1
InChIInChI=1S/C48H36N6O6/c1-31-19-22-43(40(25-31)52-49-37-13-7-4-8-14-37)58-46(55)34-28-35(47(56)59-44-23-20-32(2)26-41(44)53-50-38-15-9-5-10-16-38)30-36(29-34)48(57)60-45-24-21-33(3)27-42(45)54-51-39-17-11-6-12-18-39/h4-30H,1-3H3/b52-49+,53-50+,54-51+
InChIKeyVSEUFRZOGRJYGA-WSUSHDEBSA-N
MW792.85 g/mol
LogP13.52
Rot. Bonds12

About tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate

tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate (PubChem CID 59757248) has the molecular formula C48H36N6O6 and a molecular weight of 792.85 g/mol. Its IUPAC name is tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
PubChem CID59757248
Molecular FormulaC48H36N6O6
Molecular Weight792.85 g/mol
Exact Mass792.27
IUPAC Nametris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
SMILESCc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)c2)c(/N=N/c2ccccc2)c1
InChIInChI=1S/C48H36N6O6/c1-31-19-22-43(40(25-31)52-49-37-13-7-4-8-14-37)58-46(55)34-28-35(47(56)59-44-23-20-32(2)26-41(44)53-50-38-15-9-5-10-16-38)30-36(29-34)48(57)60-45-24-21-33(3)27-42(45)54-51-39-17-11-6-12-18-39/h4-30H,1-3H3/b52-49+,53-50+,54-51+
InChIKeyVSEUFRZOGRJYGA-WSUSHDEBSA-N
XLogP13.52
TPSA153.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
CID 168665528
N-(5-methyl-2-phenyldiazenylphenyl)acetamide
CID 154602849
bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 175261100
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
CID 163970914
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
CID 102345178
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
methyl 2-benzoyloxy-5-[(4-hydroxyphenyl)diazenyl]benzoate
CID 140971167
(2-butyl-4-methylphenyl) benzoate
CID 70578345
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333

Frequently Asked Questions

What is the IUPAC name of tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate (CID 59757248) is tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate is Cc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)cc(C(=O)Oc3ccc(C)cc3/N=N/c3ccccc3)c2)c(/N=N/c2ccccc2)c1.
What is the InChIKey of tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate?
The InChIKey is VSEUFRZOGRJYGA-WSUSHDEBSA-N. The full InChI is InChI=1S/C48H36N6O6/c1-31-19-22-43(40(25-31)52-49-37-13-7-4-8-14-37)58-46(55)34-28-35(47(56)59-44-23-20-32(2)26-41(44)53-50-38-15-9-5-10-16-38)30-36(29-34)48(57)60-45-24-21-33(3)27-42(45)54-51-39-17-11-6-12-18-39/h4-30H,1-3H3/b52-49+,53-50+,54-51+.
What are the key properties of tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate?
tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate has a molecular weight of 792.85 g/mol, XLogP of 13.52, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 59757248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).