Mrv0541 02241205212D          

 37 36  0  0  0  0            999 V2000
   15.9987   18.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   17.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   10.8868    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1562

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C12H25.Al/c3*1-3-5-7-9-11-12-10-8-6-4-2;/h3*1,3-12H2,2H3;

> <INCHI_KEY>
XBEXIHMRFRFRAM-UHFFFAOYSA-N

> <FORMULA>
C36H75Al

> <MOLECULAR_WEIGHT>
534.9622

> <EXACT_MASS>
534.568415841

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37095513064307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridodecylalumane

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
14.9899

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
168.8397

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridodecylalumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1562

> <NAME>
Tris(dodecyl)aluminum

> <CAS>
1529-59-5

> <SYNONYMS>
Tri(dodecyl) aluminum; Tridodecylaluminium; Tridodecylaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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