Molecule:100799: Difference between revisions

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molecule
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|trivialname=
|trivialname=
|abbrev=
|abbrev=
|molecularFormula=C<sub>36</sub>H<sub>51</sub>CoCuN<sub>5</sub>S<sub>3</sub>+<sub>3</sub>
|molecularFormula=C<sub>36</sub>H<sub>51</sub>BCl<sub>2</sub>CoCuF<sub>4</sub>N<sub>5</sub>O<sub>8</sub>S<sub>3</sub>
|molecularMass=771.19180639227
|molecularMass=1056.093392732
|synonyms=
|synonyms=
|hasVendors=
|hasVendors=
|moleculeKey=ACQGHGJTQZIOPJ-UHFFFAOYSA-N
|moleculeKey=YYUMPZQZVFYISY-UHFFFAOYSA-L
|molOrRxn=
|molOrRxn=
   -INDIGO-02272416212D
   -INDIGO-02282410352D


   0  0  0  0  0  0  0  0  0  0  0 V3000
   0  0  0  0  0  0  0  0  0  0  0 V3000
M  V30 BEGIN CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 46 56 0 0 0
M  V30 COUNTS 61 68 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 N 3.4 -5.925 0.0 0 CFG=1
M  V30 1 N 6.00187 -5.51144 0.0 0
M  V30 2 C 2.9 -6.79103 0.0 0
M  V30 2 C 5.53652 -6.31745 0.0 0
M  V30 3 C 3.4 -7.65705 0.0 0
M  V30 3 C 6.00187 -7.12346 0.0 0
M  V30 4 S 4.4 -7.65705 0.0 0
M  V30 4 S 6.93256 -7.12346 0.0 0
M  V30 5 Cu 4.84093 -5.41618 0.0 0 CHG=2
M  V30 5 Cu 7.34293 -5.03789 0.0 0 CHG=1
M  V30 6 C 2.53397 -6.425 0.0 0
M  V30 6 C 5.19586 -5.97679 0.0 0
M  V30 7 C 2.9 -5.05897 0.0 0
M  V30 7 C 5.53652 -4.70543 0.0 0
M  V30 8 C 3.4 -4.19295 0.0 0
M  V30 8 C 6.00187 -3.89943 0.0 0
M  V30 9 S 4.4 -4.19295 0.0 0
M  V30 9 S 6.93256 -3.89943 0.0 0
M  V30 10 C 3.4749 -6.75882 0.0 0
M  V30 10 C 6.07158 -6.28748 0.0 0
M  V30 11 S 4.19093 -6.35882 0.0 0
M  V30 11 S 6.73798 -5.9152 0.0 0
M  V30 12 N 10.0239 -5.875 0.0 0 CFG=1
M  V30 12 N 12.1667 -5.46491 0.0 0
M  V30 13 C 10.4818 -6.84981 0.0 0
M  V30 13 C 12.5929 -6.37216 0.0 0
M  V30 14 C 9.99888 -7.57462 0.0 0
M  V30 14 C 12.1434 -7.04674 0.0 0
M  V30 15 N 9.03307 -7.59962 0.0 0
M  V30 15 N 11.2445 -7.07 0.0 0
M  V30 16 Co 8.60132 -5.48446 0.0 0 CHG=2
M  V30 16 Co 10.8427 -5.10143 0.0 0 CHG=2
M  V30 17 C 10.9237 -6.3579 0.0 0
M  V30 17 C 13.0041 -5.91434 0.0 0
M  V30 18 C 10.4068 -5.00019 0.0 0
M  V30 18 C 12.5231 -4.65073 0.0 0
M  V30 19 C 9.97388 -4.17538 0.0 0
M  V30 19 C 12.1202 -3.88308 0.0 0
M  V30 20 N 9.00807 -4.17538 0.0 0
M  V30 20 N 11.2213 -3.88308 0.0 0
M  V30 21 C 10.0374 -6.75699 0.0 0
M  V30 21 C 12.1793 -6.28577 0.0 0
M  V30 22 N 9.28757 -6.39909 0.0 0
M  V30 22 N 11.4814 -5.95268 0.0 0
M  V30 23 C 4.9 -3.32692 0.0 0
M  V30 23 C 7.39791 -3.09342 0.0 0
M  V30 24 C 5.79103 -2.97692 0.0 0
M  V30 24 C 8.22719 -2.76768 0.0 0
M  V30 25 C 6.65475 -1.47762 0.0 0
M  V30 25 C 9.03105 -1.37228 0.0 0
M  V30 26 C 5.79064 -1.97621 0.0 0
M  V30 26 C 8.22683 -1.83632 0.0 0
M  V30 27 C 7.52193 -1.97751 0.0 0
M  V30 27 C 9.83813 -1.83753 0.0 0
M  V30 28 C 6.66167 -3.47881 0.0 0
M  V30 28 C 9.03749 -3.23478 0.0 0
M  V30 29 C 7.52451 -2.97319 0.0 0
M  V30 29 C 9.84053 -2.7642 0.0 0
M  V30 30 C 8.41554 -3.27319 0.0 0
M  V30 30 C 10.6698 -3.04341 0.0 0
M  V30 31 C 4.8 -8.82308 0.0 0
M  V30 31 C 7.30484 -8.20867 0.0 0
M  V30 32 C 5.84093 -9.33189 0.0 0
M  V30 32 C 8.27363 -8.68222 0.0 0
M  V30 33 C 7.57123 -9.33025 0.0 0
M  V30 33 C 9.88401 -8.6807 0.0 0
M  V30 34 C 6.70738 -8.83121 0.0 0
M  V30 34 C 9.08003 -8.21624 0.0 0
M  V30 35 C 7.5719 -10.3312 0.0 0
M  V30 35 C 9.88464 -9.61228 0.0 0
M  V30 36 C 5.8416 -10.3368 0.0 0
M  V30 36 C 8.27425 -9.61749 0.0 0
M  V30 37 C 6.7109 -10.8313 0.0 0
M  V30 37 C 9.08331 -10.0777 0.0 0
M  V30 38 C 5.83485 -6.90007 0.0 0
M  V30 38 C 8.26797 -6.41894 0.0 0
M  V30 39 C 7.56515 -6.89959 0.0 0
M  V30 39 C 9.87836 -6.41849 0.0 0
M  V30 40 C 6.70164 -6.39997 0.0 0
M  V30 40 C 9.07469 -5.9535 0.0 0
M  V30 41 C 7.56515 -7.90053 0.0 0
M  V30 41 C 9.87836 -7.35006 0.0 0
M  V30 42 C 5.83485 -7.90502 0.0 0
M  V30 42 C 8.26797 -7.35424 0.0 0
M  V30 43 C 6.70382 -8.40003 0.0 0
M  V30 43 C 9.07672 -7.81494 0.0 0
M  V30 44 C 5.10103 -6.85915 0.0 0
M  V30 44 C 7.58501 -6.38085 0.0 0
M  V30 45 C 8.34015 -6.89959 0.0 0
M  V30 45 C 10.5996 -6.41849 0.0 0
M  V30 46 C 8.43725 -8.83025 0.0 0
M  V30 46 C 10.69 -8.21535 0.0 0
M  V30 47 Cl 13.95 -2.275 0.0 0
M  V30 48 O 13.95 -1.275 0.0 0
M  V30 49 O 12.95 -2.275 0.0 0
M  V30 50 O 14.95 -2.275 0.0 0 CHG=-1
M  V30 51 O 13.95 -3.275 0.0 0
M  V30 52 Cl 13.875 -8.75 0.0 0
M  V30 53 O 13.875 -7.75 0.0 0
M  V30 54 O 12.875 -8.75 0.0 0
M  V30 55 O 14.875 -8.75 0.0 0 CHG=-1
M  V30 56 O 13.875 -9.75 0.0 0
M  V30 57 B 4.225 -2.15 0.0 0 CHG=-1
M  V30 58 F 5.225 -2.15 0.0 0
M  V30 59 F 3.225 -2.15 0.0 0
M  V30 60 F 4.225 -1.15 0.0 0
M  V30 61 F 4.225 -3.15 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 118: Line 133:
M  V30 55 1 33 46
M  V30 55 1 33 46
M  V30 56 1 46 15
M  V30 56 1 46 15
M  V30 57 2 47 48
M  V30 58 2 47 49
M  V30 59 1 47 50
M  V30 60 2 47 51
M  V30 61 2 52 53
M  V30 62 2 52 54
M  V30 63 1 52 55
M  V30 64 2 52 56
M  V30 65 1 57 58
M  V30 66 1 57 59
M  V30 67 1 57 60
M  V30 68 1 57 61
M  V30 END BOND
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
 
|smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.[B-](F)(F)(F)F
|smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Cu+2]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5
|inchi=1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;3*2-1(3,4)5;;/h1-9,22-24,37-39H,10-21,25-30H2;;2*(H,2,3,4,5);;/q;-1;;;+2;+1/p-2
|inchi=1S/C36H51N5S3.Co.Cu/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;;/h1-9,22-24,37-39H,10-21,25-30H2;;/q;2*+2
|inchikey=YYUMPZQZVFYISY-UHFFFAOYSA-L
|inchikey=ACQGHGJTQZIOPJ-UHFFFAOYSA-N
|width=300
|width=300px
|height=200
|height=200px
|float=none
|float=none
|parent=
|parent=
}}
}}

Latest revision as of 09:23, 6 May 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation n/a
Trivialname n/a
Exact mass 1056.093392732
Molecular formula C36H51BCl2CoCuF4N5O8S3
LogP n/a
Has vendors n/a
Molecular role n/a
Synonyms n/a

100799


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