Mrv0541 02241205432D          

 29 30  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  CHG  2   2  -1  15   1
M  RAD  1  15   2
M  END
> <DATABASE_ID>
T3D1900

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl.BrC1=CC=C(C=C1)[N+](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Br3N.6ClH.Sb/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6

> <INCHI_KEY>
SDHBPVANTRLAKE-UHFFFAOYSA-H

> <FORMULA>
C18H12Br3Cl6NSb

> <MOLECULAR_WEIGHT>
816.48

> <EXACT_MASS>
809.568921616

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.05278504903296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorostibanuide; tris(4-bromophenyl)azaniumyl

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.189328788528254

> <ALOGPS_LOGS>
-8.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
13.59

> <JCHEM_REFRACTIVITY>
102.08690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorostibanuide; tris(4-bromophenyl)ammonio

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1900

> <NAME>
Tris(4-bromophenyl)aminium hexachloroantimonate

> <CAS>
24964-91-8

> <SYNONYMS>
P,p',p''-tribromotriphenylamine; Tris(4-bromophenyl)amine; Tris(4-bromophenyl)aminium hexachloroantimonic acid; Tris(p-bromophenyl)amine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Organobromide; Antimony Compound; Organometallic; Bromide Compound; Pollutant; Food Toxin; Synthetic Compound

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