Mrv0541 02241205212D          

 25 24  0  0  0  0            999 V2000
   10.6658   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    6.9829    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  9 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
M  END
> <DATABASE_ID>
T3D1557

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C8H17.Al/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;

> <INCHI_KEY>
LFXVBWRMVZPLFK-UHFFFAOYSA-N

> <FORMULA>
C24H51Al

> <MOLECULAR_WEIGHT>
366.6433

> <EXACT_MASS>
366.380615073

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
52.557476131976514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioctylalumane

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
10.2343

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
113.62769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-octylaluminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1557

> <NAME>
Tri-n-ocylaluminum

> <CAS>
1070-00-4

> <SYNONYMS>
Tri-n-octylaluminum; Tri-N-ocylaluminum; Trioctylaluminium; Trioctylaluminum; Trioctylaluminum solution

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

$$$$