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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 NDC API

1 NDC API

Synopsis

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Chemistry

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Also known as: Schembl457449, Bismuth(iii) 2,4,6-tribromophenolate, Q4462942

Molecular Formula

C₁₈H₆BiBr₉O₃

Molecular Weight

1198.4 g/mol

InChI Key

SAOHCOFTVLEOCB-UHFFFAOYSA-K

1 2D Structure

Bismuth Tribromophenate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tris(2,4,6-tribromophenoxy)bismuthane

2.1.2 InChI

InChI=1S/3C6H3Br3O.Bi/c3*7-3-1-4(8)6(10)5(9)2-3;/h3*1-2,10H;/q;;;+3/p-3

2.1.3 InChI Key

SAOHCOFTVLEOCB-UHFFFAOYSA-K

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1Br)O[Bi](OC2=C(C=C(C=C2Br)Br)Br)OC3=C(C=C(C=C3Br)Br)Br)Br)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl457449

2. Bismuth(iii) 2,4,6-tribromophenolate

3. Q4462942

2.3 Create Date

2007-08-23

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₆BiBr₉O₃
Molecular Weight	1198.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	1197.26893 g/mol
Monoisotopic Mass	1189.27713 g/mol
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	469
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1