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Molecule
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
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Basic Information
- CAS Registry Number
- 2475-31-2
- Molecular Formula
- C16H6Br4N2O2
- Molecular Mass
- 577.85 g/mol
Identifiers
CAS Registry Number
2475-31-2
SMILES
O=C1C(=C2Nc3c(Br)cc(Br)cc3C2=O)Nc2c(Br)cc(Br)cc21
InChI Key
PTWYQANXSNMUTI-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.85 g/mol | CAS Common Chemistry |
| 577.8520000000001 g/mol | RDKit | |
| 577.852 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(Br)C=C(Br)C2NC1=C3NC=4C(Br)=CC(Br)=CC4C3=O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PTWYQANXSNMUTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Dibromo-2-(5,7-dibromo-1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.2 Ų | RDKit |
| LogP | 5.864800000000001 | RDKit |
| 5.8648 | RDKit | |
| Molar Refractivity | 106.61639999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 573.7162758320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 577.85 g/mol. Edit any field — others recompute live.
