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Solvent Black 3
CAS: 4197-25-5 | C29H24N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4197-25-5
Molecular Formula:
C29H24N6
Molecular Weight:
456.5530000000001 g/mol
Names and Synonyms:
Solvent Black 3
Common Name
Polysolve Black 3
Synonym
2,2-Dimethyl-6-[[4-(phenyldiazenyl)-1-naphthyl]diazenyl]-2,3-dihydro-1H-perimidine
Synonym
(2,2-Dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene
Synonym
Oil Black 141
Synonym
Sudan Black BB
Synonym
Sudan Black
Synonym
Oil Black HZ
Synonym
Chuo Sudan Black 141
Synonym
NSC 11239
Synonym
Oil Black 860
Synonym
Sudan Black 141
Synonym
Orient Oil Black 860
Synonym
Fat Black HB 01
Synonym
Aizen SOT Black 6
Synonym
Neptune Black X 60
Synonym
Solvent Black 3
Synonym
SOT-Black 6
Synonym
Sudan Black X 60
Synonym
Orient Oil Black HBB
Synonym
Oil Black HBB
Synonym
2,3-Dihydro-2,2-dimethyl-6-[(4-phenylazo-1-naphthalenyl)-azo]-1H-perimidine
Synonym
Sudan Deep Black BN
Synonym
6-(1-Phenylazo-4-naphthylazo)-2,3-dihydro-2,2-dimethylperimidine
Synonym
2,3-Dihydro-2,2-dimethyl-6-[[4-(phenylazo)-1-naphthyl]azo]perimidine
Synonym
Typogen Black
Synonym
Sudan Deep Black BB
Synonym
Oil Black BT
Synonym
Nubian Black BT
Synonym
Lacquer Black VB
Synonym
Lacquer Black S
Synonym
Hexatype Black B
Synonym
Fat Black HB
Synonym
Fast Black HBN
Synonym
Ceres Black BN
Synonym
C.I. 26150
Synonym
2,3-Dihydro-2,2-dimethyl-6-[2-[4-(2-phenyldiazenyl)-1-naphthalenyl]diazenyl]-1H-perimidine
Synonym
1H-Perimidine, 2,3-dihydro-2,2-dimethyl-6-[[4-(phenylazo)-1-naphthalenyl]azo]-
Synonym
C.I. Solvent Black 3
Synonym
Sudan Black B
Synonym
1H-Perimidine, 2,3-dihydro-2,2-dimethyl-6-[2-[4-(2-phenyldiazenyl)-1-naphthalenyl]diazenyl]-
Synonym
Identifiers:
SMILES:
CC1(C)Nc2cccc3c(N=Nc4ccc(N=Nc5ccccc5)c5ccccc45)ccc(c23)N1
InChI:
InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 456.5530000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 456.206244768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 35 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 5 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 73.5 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 9.397299999999998 | RDKit |
| molecular_mass | 456.55 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Solvent_Black_3 None | Legacy Database |
| cas-canonical-smile | N(=NC1=CC=C(N=NC2=CC=C3NC(NC4=CC=CC2=C43)(C)C)C=5C=CC=CC15)C=6C=CC=CC6 None | Legacy Database |
| cas-inchi | InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YCUVUDODLRLVIC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sudan Black None | Legacy Database |
| wikipedia-name | Solvent Black 3 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 144.0143999999998 | RDKit |