4,4'-((3,3'-Dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-(p-tolyl)-3H-pyrazol-3-one)

C34H28Cl2N8O2CAS 15793-73-4651.55 g/mol

Open in Covalent MOL file
NNONNNNONNClCl
AmideAryl halideAzoHydrazoneLactam

Properties

Molecular formula
C34H28Cl2N8O2
Molar mass
651.55 g/mol
Exact mass
650.1712 Da
logP
9.03Crippen estimate
Polar surface area
114.8 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
7

Hazards

Not classified as hazardous under GHS by 720 ECHA notifiers. Aggregated from 720 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
15793-73-4
SMILES
CC1=NN(c2ccc(C)cc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccc(C)cc4)N=C3C)c(Cl)c2)cc1Cl
InChIKey
UIBAAMBCJDNDSQ-UHFFFAOYSA-N
InChI
InChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.21 (d, J = 7.7 Hz, 2H), 7.96 (d, J = 1.6 Hz, 2H), 7.84 (dd, J = 7.7, 1.6 Hz, 2H), 7.37 (d, J = 7.7 Hz, 4H), 7.11 (d, J = 7.7 Hz, 4H), 5.41 (s, 2H), 2.35 (s, 6H), 1.71 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.8, 151.7, 148.0, 144.8, 135.2, 133.3, 129.6, 129.3, 128.0, 125.8, 124.2, 120.2, 85.7, 19.8, 17.2.
[M + H]+
[M + H]+ Calcd for C34H29Cl2N8O2 651.1785
[M + Na]+
[M + Na]+ Calcd for C34H28Cl2N8NaO2 673.1604
[M − H]−
[M − H]− Calcd for C34H27Cl2N8O2 649.1640
Elemental analysis
Anal. Calcd for C34H28Cl2N8O2: C, 62.68; H, 4.33; N, 17.20.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

26 names · show all
  • Pigment orange 34
  • 3H-Pyrazol-3-one, 4,4′-[(3,3′-dichloro[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-
  • C.I. Pigment orange 34
  • 3H-Pyrazol-3-one, 4,4′-[(3,3′-dichloro[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-
  • 4,4′-[(3,3′-Dichloro[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one]
  • C.I. 21115
  • Benzidine orange T
  • Helio fast orange GR
  • Isol benzidine orange GX
  • Pyrazolone orange
  • C.I. Pigment orange 35
  • C.I. Pigment orange 37
  • Permanent orange RL
  • PV-Orange RL
  • 4,4′-[(3,3′-Dichloro[1,1′-biphenyl]-4,4′-diyl)bis(azo)bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
  • Permanent orange RL 70
  • Irgalite orange F 2G
  • Fastona orange 34
  • Permanent orange RL 01
  • Roma orange B 112700
  • Vynamon orange RE-FW
  • Unisperse orange F 2G-PI
  • Viscofil orange S-RL
  • Graphtol orange RL
  • PO 34
  • Irgalite orange D 2980

Work with 4,4'-((3,3'-Dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-(p-tolyl)-3H-pyrazol-3-one)

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

Pigment orange 133520-72-782 % similar Sudan yellow 3G4314-14-152 % similar Pigment yellow 135102-83-049 % similar Pigment yellow 191129423-54-746 % similar Pigment yellow 17478952-72-446 % similar Acid yellow 116359-82-645 % similar Pigment yellow 126358-85-644 % similar Pigment yellow 145468-75-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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