Mrv0541 02241205212D          

 19 18  0  0  0  0            999 V2000
    7.9993    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.0309    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  7 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
M  END
> <DATABASE_ID>
T3D1559

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C6H13.Al/c3*1-3-5-6-4-2;/h3*1,3-6H2,2H3;

> <INCHI_KEY>
ORYGRKHDLWYTKX-UHFFFAOYSA-N

> <FORMULA>
C18H39Al

> <MOLECULAR_WEIGHT>
282.4838

> <EXACT_MASS>
282.286714689

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73595429294541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihexylalumane

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
7.856500000000001

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
86.02169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-hexylaluminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1559

> <NAME>
Tri-n-hexylaluminum

> <CAS>
1116-73-0

> <SYNONYMS>
Tri-N-hexylaluminum; Trihenylaluminum; Trihexylalane; Trihexylaluminium; Trihexylaluminum

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

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