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15876-58-1

15876-58-1 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, aluminum salt (3:2)

CAS No: 15876-58-1 Catalog No: AG001QUA MDL No:

Product Description

Catalog Number:
AG001QUA
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-, aluminum salt (3:2)
CAS Number:
15876-58-1
Molecular Formula:
C60H6Al2Br12Cl12O15
Molecular Weight:
2404.9277
IUPAC Name:
aluminum;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
InChI:
InChI=1S/3C20H4Br4Cl4O5.2Al/c3*21-5-1-3-7(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;;/h3*1-2,29H,(H,31,32);;/p-6
InChI Key:
ZQZVWFYHVHPJPC-UHFFFAOYSA-H
SMILES:
Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)[O-])Br.Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)[O-])Br.Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)[O-])Br.[Al+3].[Al+3]
EC Number:
240-012-5

Properties

Complexity:
936  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
2404.559g/mol
Formal Charge:
-6  
Heavy Atom Count:
101  
Hydrogen Bond Acceptor Count:
15  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
2404.904g/mol
Monoisotopic Mass:
2386.58g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
269A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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