Mrv1572004251606292D          

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    8.3317    1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757   -0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1896    1.2302    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   18.0693   -0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   17.2443   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5448    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -4.5448    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -4.5448    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1948    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -6.1948    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1804   -6.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8943    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5448    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  2  0  0  0  0
 29 23  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 31 21  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 30  2  0  0  0  0
 34 10  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  2  0  0  0  0
 35 28  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 52 50  2  0  0  0  0
 53 51  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  2  0  0  0  0
 58 48  2  0  0  0  0
 59 49  2  0  0  0  0
 59 58  1  0  0  0  0
 60 52  1  0  0  0  0
 61 53  1  0  0  0  0
 62 54  1  0  0  0  0
 62 60  1  0  0  0  0
 63 55  1  0  0  0  0
 63 61  2  0  0  0  0
 64 58  1  0  0  0  0
 64 60  2  0  0  0  0
 64 61  1  0  0  0  0
 65 59  1  0  0  0  0
 66 41  1  0  0  0  0
 66 42  1  0  0  0  0
 66 56  1  0  0  0  0
 67 43  1  0  0  0  0
 67 44  1  0  0  0  0
 67 57  1  0  0  0  0
 68 65  2  0  0  0  0
 69 45  1  0  0  0  0
 69 65  1  0  0  0  0
 70 62  2  0  0  0  0
 70 63  1  0  0  0  0
 72 71  3  0  0  0  0
 74 73  3  0  0  0  0
 76 75  3  0  0  0  0
 78 77  3  0  0  0  0
 80 79  3  0  0  0  0
 82 81  3  0  0  0  0
M  CHG  8  35   1  70   1  71  -1  73  -1  75  -1  77  -1  79  -1  81  -1
M  CHG  2  83   2  84   2
M  END
> <DATABASE_ID>
CHEM009670

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe++].[Cu++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.CCOC(=O)C1=CC=CC=C1C1=C2C=CC(=CC2=[O+]C2=C1C=CC(=C2)N(CC)CC)N(CC)CC.CCOC(=O)C1=CC=CC=C1C1=C2C=CC(=CC2=[O+]C2=C1C=CC(=C2)N(CC)CC)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C30H35N2O3.6CN.Cu.Fe/c2*1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;6*1-2;;/h2*11-20H,6-10H2,1-5H3;;;;;;;;/q2*+1;6*-1;2*+2

> <INCHI_KEY>
YTQPEJDAMFFAES-UHFFFAOYSA-N

> <FORMULA>
C66H70CuFeN10O6

> <MOLECULAR_WEIGHT>
1218.741

> <EXACT_MASS>
1217.412514

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
55.76954616044135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion λ²-iron(2+) ion bis(3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-10λ⁴-xanthen-10-ylium) hexakis(iminomethanide)

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
7.666122615666664

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.0543233600703874

> <JCHEM_POLAR_SURFACE_AREA>
45.92

> <JCHEM_REFRACTIVITY>
146.37570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion λ²-iron(2+) ion bis(3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-10λ⁴-xanthen-10-ylium) hexakis(cyanide)

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Pigment Red 169

> <CAS>
12237-63-7

> <SYNONYMS>
ferrate(4-), hexakis(cyano-C)-, Et 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate copper(2+) salts

$$$$