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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.

External Resources

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

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