Mrv0541 02241204572D          

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0683

> <DATABASE_NAME>
t3db

> <SMILES>
[Ni].C1C\C=C/CC\C=C/1.C1C\C=C/CC\C=C/1

> <INCHI_IDENTIFIER>
InChI=1S/2C8H12.Ni/c2*1-2-4-6-8-7-5-3-1;/h2*1-2,7-8H,3-6H2;/b2*2-1-,8-7-;

> <INCHI_KEY>
JRTIUDXYIUKIIE-KZUMESAESA-N

> <FORMULA>
C16H24Ni

> <MOLECULAR_WEIGHT>
275.0552

> <EXACT_MASS>
274.12314869

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.268067668370971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1Z,5Z)-cycloocta-1,5-diene) nickel

> <JCHEM_LOGP>
2.8327060066666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.0412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(1,5-cyclooctadiene, (Z,Z)-) nickel

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0683

> <NAME>
Bis(cyclooctadiene)nickel(0)

> <CAS>
1295-35-8

> <SYNONYMS>
bis(1,5-cyclooctadiene)-Nickel; Bis(1,5-cyclooctadiene)nickel; Bis(cyclooctadiene)nickel; Bis-1,5-cyclooctadienylnickel; Di(1,5-cyclooctadiene)nickel; Dicyclooctadiene nickel; Nickel dicyclooctadiene

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

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