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AKA231

CAT: 0013-GTR19195781-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195781-02Size:50 mg
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Description
AKA231
CAS Number
75888-73-2
Smiles
[K].[K].Oc1c (Br) cc2c (Oc3c (Br) c (O) c (Br) cc3C22OC (=O) c3c2c (Cl) c (Cl) c (Cl) c3Cl) c1Br
Molecular Formula
C20H2Br4Cl4K2O5
Molecular Weight
861.85
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aka231
CAS Number75888-73-2
PubChem CID122706779
IUPAC Namedipotassium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
Molecular FormulaC20H2Br4Cl4K2O5
Molecular Weight861.8
Topological Polar Surface Area89.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity936
SMILES
C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]
InChI
InChI=1S/C20H4Br4Cl4O5.2K/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
InChIKey
MQWPIYMKAKYEEQ-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Aka231
CAS: 75888-73-2
CID: 122706779
Formula: C20H2Br4Cl4K2O5
MW: 861.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass861.45935
Monoisotopic Mass855.46640
Topological Polar Surface Area89.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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