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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
Sulfanthrene Blue 2B
3H-Indol-3-one, 5,7-dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
[Δ2,2′-Biindoline]-3,3′-dione, 5,5′,7,7′-tetrabromo-
Indigotin, 5,5′,7,7′-tetrabromo-
5,7-Dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
C.I. 73065
Ahcovat Printing Blue 2BD
Amanthrene Navy Blue 2B-MF
Amanthrene Navy Blue New
Arlanone Blue 2B
BASF Brilliant Indigo 4B
Brilliant Indigo 4B
BASF Brilliant Indigo 4BC
Brilliant Indigo 4BJD
Brilliant Indigo 4BR
Brilliant Indigo 4BV
Bromindigo 2BD
Ciba Blue 2B
Ciba Blue 2BD
Ciba Blue 2BDG
Ciba Blue 2BN
Ciba Blue 2BPF
Ciba Brilliant Blue BS
C.I. Vat Blue 5
Durindone Blue 4B
Durindone Blue 4BC
Durindone Blue 4BCP
Durindone Printing Blue 4BC
Hostavat Blue 2BD
Hostavat Blue 4BR
Indigo 4B
Mitsui Tsuya Indigo 2B
Solindene Blue 2BD
Tetra Blue 2B
Thiovat Brilliant Indigo 4BR
Tina Blue 2B
Vat Blue 4B
5,5′,7,7′-Tetrabromoindigo
Tetrabromoindigo
Vat Blue 5
Bromindigo
Tsuya Indigo 2B
BASF Brilliant Indigo 4B-D
Brilliant Indigo 4B-D
NSC 400980
Bromoindigo
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 5.864800000000001 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 106.61639999999998 | RDKit |
