Mrv1652306031608082D          

 45 52  0  0  0  0            999 V2000
   -2.4816   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -3.8509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    3.8112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    2.7331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.8764    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.0379    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.0446    0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 27  2  0  0  0  0
 38 30  1  0  0  0  0
 39 26  2  0  0  0  0
 39 31  1  0  0  0  0
 40 28  2  0  0  0  0
 40 32  1  0  0  0  0
 41 25  1  0  0  0  0
 41 30  2  0  0  0  0
 42 26  1  0  0  0  0
 42 29  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  2  0  0  0  0
 44 28  1  0  0  0  0
 44 31  2  0  0  0  0
M  CHG  3  37  -1  42  -1  45   2
M  END
> <DATABASE_ID>
CHEM010449

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cu++].ClC1=CC2=C3[N-]C(\N=C4/N=C(/N=C5\N=C(\N=C6/N=C([N-]3)C3=C6C=C(Cl)C=C3)C3=C5C=C(Cl)C=C3)C3=C4C=C(Cl)C=C3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H12Cl4N8.Cu/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2

> <INCHI_KEY>
BYBLFAOJNIFPEB-UHFFFAOYSA-N

> <FORMULA>
C32H12Cl4CuN8

> <MOLECULAR_WEIGHT>
713.85

> <EXACT_MASS>
710.923501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
67.45744630757159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion 7,16,25,34-tetrachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
9.130469882333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471419285345702

> <JCHEM_PKA_STRONGEST_BASIC>
2.211934180538694

> <JCHEM_POLAR_SURFACE_AREA>
103.12

> <JCHEM_REFRACTIVITY>
176.60799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion 7,16,25,34-tetrachloro-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(36),3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-2,37-diide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Copper, [2,9,16,23-tetrachloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)-

> <CAS>
16040-69-0

> <SYNONYMS>
[2,9,16,23-tetrachloro-29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]copper

$$$$