5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid

C22H26N2O4 — CID 102392240

IUPAC5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-21(2,3)15-10-16(22(4,5)6)12-18(11-15)24-23-17-8-13(19(25)26)7-14(9-17)20(27)28/h7-12H,1-6H3,(H,25,26)(H,27,28)/b24-23+
InChIKeyOMRKIFXXTQRKFS-WCWDXBQESA-N
MW382.46 g/mol
LogP6.09
Rot. Bonds4

About 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid

5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 102392240) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID102392240
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-21(2,3)15-10-16(22(4,5)6)12-18(11-15)24-23-17-8-13(19(25)26)7-14(9-17)20(27)28/h7-12H,1-6H3,(H,25,26)(H,27,28)/b24-23+
InChIKeyOMRKIFXXTQRKFS-WCWDXBQESA-N
XLogP6.09
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 21351282
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
CID 139178817
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
3-acetyl-5-nitrosobenzoic acid
CID 89198592
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid (CID 102392240) is 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid is CC(C)(C)c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is OMRKIFXXTQRKFS-WCWDXBQESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-21(2,3)15-10-16(22(4,5)6)12-18(11-15)24-23-17-8-13(19(25)26)7-14(9-17)20(27)28/h7-12H,1-6H3,(H,25,26)(H,27,28)/b24-23+.
What are the key properties of 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid?
5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102392240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).