Mrv0541 02241205242D          

 16 16  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1711

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H

> <INCHI_KEY>
PCCVSPMFGIFTHU-UHFFFAOYSA-N

> <FORMULA>
C12H4N4

> <MOLECULAR_WEIGHT>
204.187

> <EXACT_MASS>
204.043596148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97405559537925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.7475403093333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
61.188400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyanoquinodimethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1711

> <NAME>
Tetracyanoquinodimethane

> <CAS>
1518-16-7

> <SYNONYMS>
2, 5-Cyclohexadiene-a:4,a'-dimalononitrile; 2, 5-Cyclohexadiene-a:4a)dimalononitrile; 2,2'-(2,5-Cyclohexadiene-1,4-diylidene)bismalononitrile; 2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile; 2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile; 2,5-Cyclohexadiene-1,4-Diylidenedimalononitrile; 2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile; 7,7',8, 8'-Tetracyanoquinodimethane; 7,7',8,8'-Tetracyanoquinodimethane; 7,7,8, 8-Tetracyano-p-quinodimethane; 7,7,8,8-Tetracyano-1,4-quinodimethan; 7,7,8,8-Tetracyano-p-quinodimethane; 7,7,8,8-Tetracyanodimethan; 7,7,8,8-Tetracyanoquinodimethane; TCNQ; Tetracyano-p-quinodimethane; Tetracyanoquinodimethan; Tetracyanoquinodimethan(e)

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

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