Pigment yellow 147
Properties
- Molecular formula
- C37H21N5O4
- Molar mass
- 599.61 g/mol
- Exact mass
- 599.1594 Da
- logP
- 5.42Crippen estimate
- Polar surface area
- 137.5 Ų
- H-bond donors / acceptors
- 2 / 7
- Rotatable bonds
- 3
Hazards
Not classified as hazardous under GHS by 2,202 ECHA notifiers. Aggregated from 2,202 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
4118-16-5SMILES
O=C1c2ccccc2C(=O)c2c(N=c3nc(-c4ccccc4)[nH]c(=Nc4cccc5c4C(=O)c4ccccc4C5=O)[nH]3)cccc21InChIKey
MVIFQPPFCHUSIH-UHFFFAOYSA-NInChI
InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.53 (t, J = 7.7 Hz, 1H), 7.53 (t, J = 7.7 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.29 (dd, J = 7.7, 1.6 Hz, 1H), 7.29 (dd, J = 7.7, 1.6 Hz, 1H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 7.05 (dd, J = 7.7, 1.6 Hz, 1H), 7.05 (dd, J = 7.7, 1.6 Hz, 1H), 1.20 (br s, 1H), 1.20 (br s, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 196.7, 196.7, 196.7, 196.7, 162.0, 157.5, 157.5, 153.3, 153.3, 140.0, 140.0, 139.3, 139.3, 139.3, 139.3, 137.5, 132.5, 132.5, 131.8, 131.8, 131.8, 131.8, 131.7, 131.7, 129.7, 129.7, 129.7, 129.7, 128.4, 127.7, 127.2, 127.2, 126.1, 124.2, 124.2.[M + H]+
[M + H]+ Calcd for C37H22N5O4 600.1666[M + Na]+
[M + Na]+ Calcd for C37H21N5NaO4 622.1486[M − H]−
[M − H]− Calcd for C37H20N5O4 598.1521Elemental analysis
Anal. Calcd for C37H21N5O4: C, 74.12; H, 3.53; N, 11.68.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
11 names
- 9,10-Anthracenedione, 1,1′-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis-
- Anthraquinone, 1,1′-[(6-phenyl-s-triazine-2,4-diyl)diimino]di-
- 1,1′-[(6-Phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[9,10-anthracenedione]
- C.I. Pigment yellow 147
- Cromophtal yellow AGR
- Filester yellow 2648A
- Filester yellow RN
- Kayaset yellow E-AR
- C.I. 60645
- Filester yellow RNB
- PY 147
Work with Pigment yellow 147
Similar compounds
Dianthrimide82-22-440 % similar
1-Chloroanthraquinone82-44-038 % similar
1-Hydroxyanthraquinone129-43-137 % similar
1-Aminoanthraquinone82-45-137 % similar
Disperse red 982-38-235 % similar
4',4'''-Azobis(N-(9,10-dihydro-9,10-dioxo-1-anthryl)(1,1'-biphenyl)-4-carboxamide)12227-50-834 % similar
2,8-Diphenylanthra[2,1-d:6,5-d′]bisthiazole-6,12-dione129-09-934 % similar
Benz[a]anthracene-7,12-dione2498-66-033 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.