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5,7-Dibromo-2-(5,7-Dibromo-1,3-Dihydro-3-Oxo-2H-Indol-2-Ylidene)-1,2-Dihydro-3H-Indol-3-One
CAS: 2475-31-2 | C16H6Br4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2475-31-2
Molecular Formula:
C16H6Br4N2O2
Molecular Weight:
577.8520000000001 g/mol
Names and Synonyms:
5,7-Dibromo-2-(5,7-Dibromo-1,3-Dihydro-3-Oxo-2H-Indol-2-Ylidene)-1,2-Dihydro-3H-Indol-3-One
Synonym
Sulfanthrene Blue 2B
Synonym
3H-Indol-3-one, 5,7-dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
Synonym
[Δ2,2′-Biindoline]-3,3′-dione, 5,5′,7,7′-tetrabromo-
Synonym
Indigotin, 5,5′,7,7′-tetrabromo-
Synonym
5,7-Dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
Synonym
C.I. 73065
Synonym
Ahcovat Printing Blue 2BD
Synonym
Amanthrene Navy Blue 2B-MF
Synonym
Amanthrene Navy Blue New
Synonym
Arlanone Blue 2B
Synonym
BASF Brilliant Indigo 4B
Synonym
Brilliant Indigo 4B
Synonym
BASF Brilliant Indigo 4BC
Synonym
Brilliant Indigo 4BJD
Synonym
Brilliant Indigo 4BR
Synonym
Brilliant Indigo 4BV
Synonym
Bromindigo 2BD
Synonym
Ciba Blue 2B
Synonym
Ciba Blue 2BD
Synonym
Ciba Blue 2BDG
Synonym
Ciba Blue 2BN
Synonym
Ciba Blue 2BPF
Synonym
Ciba Brilliant Blue BS
Synonym
C.I. Vat Blue 5
Synonym
Durindone Blue 4B
Synonym
Durindone Blue 4BC
Synonym
Durindone Blue 4BCP
Synonym
Durindone Printing Blue 4BC
Synonym
Hostavat Blue 2BD
Synonym
Hostavat Blue 4BR
Synonym
Indigo 4B
Synonym
Mitsui Tsuya Indigo 2B
Synonym
Solindene Blue 2BD
Synonym
Tetra Blue 2B
Synonym
Thiovat Brilliant Indigo 4BR
Synonym
Tina Blue 2B
Synonym
Vat Blue 4B
Synonym
5,5′,7,7′-Tetrabromoindigo
Synonym
Tetrabromoindigo
Synonym
Vat Blue 5
Synonym
Bromindigo
Synonym
Tsuya Indigo 2B
Synonym
BASF Brilliant Indigo 4B-D
Synonym
Brilliant Indigo 4B-D
Synonym
NSC 400980
Synonym
Bromoindigo
Synonym
Identifiers:
SMILES:
O=C1C(=C2Nc3c(Br)cc(Br)cc3C2=O)Nc2c(Br)cc(Br)cc21
InChI:
InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H
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 | 577.8520000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 573.7162758320001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.2 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 5.864800000000001 | RDKit |
| molecular_mass | 577.85 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C=C(Br)C=C(Br)C2NC1=C3NC=4C(Br)=CC(Br)=CC4C3=O None | Legacy Database |
| cas-inchi | InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H None | Legacy Database |
| cas-inchi-key | InChIKey=PTWYQANXSNMUTI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5,7-Dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 106.61639999999998 | RDKit |