chempirical

Pigment yellow 100

C48H33AlN12O27S6CAS 12225-21-71429.19 g/mol

Open in Covalent MOL file
NNNNOSOOOHOOHSOOO−NNNNOSOOOHOOHSOOO−NNNNOSOOOHOOHSOOO−Al3+
AmideAzoCarboxylic acidHydrazoneLactamSulfonic acid

Properties

Molecular formula
C48H33AlN12O27S6
Molar mass
1429.19 g/mol
Exact mass
1427.9718 Da
logP
1.95Crippen estimate
Polar surface area
618.8 Ų
H-bond donors / acceptors
6 / 30
Rotatable bonds
18

Identifiers

CAS number
12225-21-7
SMILES
C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[Al+3]
InChIKey
WNVDZDLVUGYYKK-UHFFFAOYSA-K
InChI
InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3

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Names and synonyms

25 names · show all
  • C.I. Pigment yellow 100
  • C 69-4537
  • FD&C yellow #5 aluminum lake
  • Yellow 5 lake
  • FD&C yellow 5 lake
  • FD&C yellow no. 5 aluminum lake
  • Neelicert FD&C yellow 5 al lake
  • D&C Yellow 5 aluminum lake
  • 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-, aluminum complex
  • Aluminum, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex
  • Yellow lake T
  • Certolake tartrazol yellow
  • C.I. 19140 Aluminum lake
  • C.I. Food yellow 4 aluminum lake
  • FD and C yellow no. 5 aluminum lake
  • Aluminum indigo carmine
  • C.I. 19140:1
  • Lakolene B 3014
  • Certolake tartrazine
  • Tartrazine aluminum lake
  • Food Yellow No. 4 aluminum lake
  • Japan Food Yellow No. 4 aluminum lake
  • 11671 Yellow
  • C.I. Food yellow 4:1
  • Japan Yellow 4 aluminum lake

Work with Pigment yellow 100

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tartrazine1934-21-063 % similar Acid yellow 116359-82-653 % similar Yellow 2G6359-98-443 % similar 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone118-47-842 % similar Sodium 1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate52126-51-936 % similar Methyl orange547-58-035 % similar Sudan yellow 3G4314-14-135 % similar 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone89-36-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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