Molecule:100844: Difference between revisions

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{{Molecule
{{Molecule
|abbrev=[Ru(bpy)(py)-(tBuNHC)2(MeCN)][PF6]2
|abbrev=[Ru(bpy)(py)-(tBuNHC)2(MeCN)][PF6]2
|molecularFormula=C<sub>39</sub>H<sub>50</sub>F<sub>12</sub>N<sub>8</sub>P<sub>2</sub>Ru
|molecularFormula=C<sub>31</sub>H<sub>40</sub>F<sub>12</sub>N<sub>8</sub>P<sub>2</sub>Ru
|molecularMass=1022.2485548
|molecularMass=916.17030448
|moleculeKey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
|moleculeKey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
|molOrRxn=-INDIGO-01112415442D
|molOrRxn=
  -INDIGO-02262413152D


   0  0  0  0  0  0  0  0  0  0  0 V3000
   0  0  0  0  0  0  0  0  0  0  0 V3000
Line 10: Line 11:
M  V30 COUNTS 54 59 0 0 0
M  V30 COUNTS 54 59 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 P 11.4 -0.325 0.0 0 CHG=-1
M  V30 1 P 12.4162 0.70756 0.0 0 CHG=-1
M  V30 2 F 11.4 0.675 0.0 0
M  V30 2 F 12.4162 1.62335 0.0 0
M  V30 3 F 10.6 0.19103 0.0 0
M  V30 3 F 11.6835 1.18014 0.0 0
M  V30 4 F 10.6 -0.9 0.0 0
M  V30 4 F 11.6835 0.180978 0.0 0
M  V30 5 F 11.4 -1.325 0.0 0
M  V30 5 F 12.4162 -0.208234 0.0 0
M  V30 6 F 12.266 0.175 0.0 0
M  V30 6 F 13.2092 1.16546 0.0 0
M  V30 7 F 12.266 -0.825 0.0 0
M  V30 7 F 13.2092 0.249663 0.0 0
M  V30 8 P 13.2416 -3.225 0.0 0 CHG=-1
M  V30 8 P 13.164 -1.62771 0.0 0 CHG=-1
M  V30 9 F 13.2416 -2.21442 0.0 0
M  V30 9 F 13.164 -0.702232 0.0 0
M  V30 10 F 12.4332 -2.70352 0.0 0
M  V30 10 F 12.4237 -1.15015 0.0 0
M  V30 11 F 12.4332 -3.80608 0.0 0
M  V30 11 F 12.4237 -2.15986 0.0 0
M  V30 12 F 13.2416 -4.23558 0.0 0
M  V30 12 F 13.164 -2.5532 0.0 0
M  V30 13 F 14.1168 -2.71971 0.0 0
M  V30 13 F 13.9655 -1.16497 0.0 0
M  V30 14 F 14.1168 -3.73029 0.0 0
M  V30 14 F 13.9655 -2.09046 0.0 0
M  V30 15 C 5.73485 -0.575074 0.0 0
M  V30 15 C 5.98316 -4.83318 0.0 0
M  V30 16 C 7.46515 -0.574589 0.0 0
M  V30 16 N 7.35524 -4.04049 0.0 0
M  V30 17 C 6.60164 -0.0749669 0.0 0
M  V30 17 C 6.44161 -4.03964 0.0 0
M  V30 18 C 7.46515 -1.57553 0.0 0
M  V30 18 C 7.81357 -4.83434 0.0 0
M  V30 19 C 5.73485 -1.58002 0.0 0
M  V30 19 C 6.44332 -5.6302 0.0 0
M  V30 20 N 6.60382 -2.07503 0.0 0
M  V30 20 C 7.35917 -5.6249 0.0 0
M  V30 21 N 8.33166 -2.0747 0.0 0
M  V30 21 N 9.18917 -4.08583 0.0 0
M  V30 22 C 9.2448 -1.66711 0.0 0
M  V30 22 C 10.5617 -4.87775 0.0 0
M  V30 23 C 9.91469 -2.40961 0.0 0
M  V30 23 C 10.1056 -4.0861 0.0 0
M  V30 24 N 9.41553 -3.2761 0.0 0
M  V30 24 C 10.1034 -5.6716 0.0 0
M  V30 25 C 8.43716 -3.0691 0.0 0
M  V30 25 C 8.729 -4.88286 0.0 0
M  V30 26 N 4.87028 -2.08253 0.0 0
M  V30 26 C 9.19152 -5.67335 0.0 0
M  V30 27 C 4.76861 -3.07733 0.0 0
M  V30 27 C 7.52569 0.501442 0.0 0
M  V30 28 N 3.79105 -3.2881 0.0 0
M  V30 28 C 9.11029 0.501882 0.0 0
M  V30 29 C 3.28855 -2.42354 0.0 0
M  V30 29 C 8.31949 0.959431 0.0 0
M  V30 30 C 3.95556 -1.67846 0.0 0
M  V30 30 C 9.11029 -0.414773 0.0 0
M  V30 31 C 8.82909 -6.15934 0.0 0
M  V30 31 C 7.52569 -0.418885 0.0 0
M  V30 32 C 8.82957 -7.88965 0.0 0
M  V30 32 N 8.32149 -0.872212 0.0 0
M  V30 33 C 9.3292 -7.02613 0.0 0
M  V30 33 N 6.73393 -0.879081 0.0 0
M  V30 34 C 7.82863 -7.88965 0.0 0
M  V30 34 N 9.90384 -0.87191 0.0 0
M  V30 35 N 7.82414 -6.15934 0.0 0
M  V30 35 C 6.63818 -1.78984 0.0 0
M  V30 36 C 7.32913 -7.02832 0.0 0
M  V30 36 N 5.74238 -1.98027 0.0 0
M  V30 37 C 6.32914 -7.03217 0.0 0
M  V30 37 C 5.28449 -1.18718 0.0 0
M  V30 38 C 4.83483 -7.90452 0.0 0
M  V30 38 C 5.89731 -0.506618 0.0 0
M  V30 39 C 5.83246 -7.90093 0.0 0
M  V30 39 C 10.7405 -0.499447 0.0 0
M  V30 40 C 4.33044 -7.03995 0.0 0
M  V30 40 C 11.3533 -1.18001 0.0 0
M  V30 41 N 5.82273 -6.16415 0.0 0
M  V30 41 N 10.8954 -1.97311 0.0 0
M  V30 42 C 4.82271 -6.17447 0.0 0
M  V30 42 C 9.99958 -1.78267 0.0 0
M  V30 43 C 9.82313 -4.18926 0.0 0
M  V30 43 Ru 8.24931 -2.65798 0.0 0 CHG=2
M  V30 44 C 9.23611 -4.99884 0.0 0
M  V30 44 N 5.10838 -4.8168 0.0 0
M  V30 45 C 10.8177 -4.29285 0.0 0
M  V30 45 C 4.24236 -5.3168 0.0 0
M  V30 46 C 10.3231 -5.05529 0.0 0
M  V30 46 C 3.37633 -5.8168 0.0 0
M  V30 47 C 3.38697 -4.20283 0.0 0
M  V30 47 C 5.33565 -2.89382 0.0 0
M  V30 48 C 2.39276 -4.31025 0.0 0
M  V30 48 C 4.34113 -2.99836 0.0 0
M  V30 49 C 3.97711 -5.01013 0.0 0
M  V30 49 C 5.92344 -3.70283 0.0 0
M  V30 50 C 2.88697 -5.06885 0.0 0
M  V30 50 C 4.83565 -3.75984 0.0 0
M  V30 51 Ru 6.525 -4.325 0.0 0 CHG=2
M  V30 51 C 11.3021 -2.88666 0.0 0
M  V30 52 N 4.03211 -6.01789 0.0 0
M  V30 52 C 10.7143 -3.69567 0.0 0
M  V30 53 C 3.325 -6.725 0.0 0
M  V30 53 C 12.2966 -2.9912 0.0 0
M  V30 54 C 2.61789 -7.43211 0.0 0
M  V30 54 C 11.8021 -3.75268 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
Line 84: Line 85:
M  V30 17 2 19 20
M  V30 17 2 19 20
M  V30 18 1 20 18
M  V30 18 1 20 18
M  V30 19 1 18 21
M  V30 19 2 23 21
M  V30 20 1 21 22
M  V30 20 2 24 22
M  V30 21 2 22 23
M  V30 21 1 21 25
M  V30 22 1 23 24
M  V30 22 1 22 23
M  V30 23 1 24 25
M  V30 23 2 25 26
M  V30 24 1 25 21
M  V30 24 1 26 24
M  V30 25 1 19 26
M  V30 25 2 29 27
M  V30 26 1 26 27
M  V30 26 2 30 28
M  V30 27 1 27 28
M  V30 27 1 27 31
M  V30 28 1 28 29
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 29 2 31 32
M  V30 30 1 30 26
M  V30 30 1 32 30
M  V30 31 2 33 31
M  V30 31 1 31 33
M  V30 32 2 34 32
M  V30 32 1 30 34
M  V30 33 1 31 35
M  V30 33 1 33 35
M  V30 34 1 32 33
M  V30 34 1 35 36
M  V30 35 2 35 36
M  V30 35 1 36 37
M  V30 36 1 36 34
M  V30 36 2 37 38
M  V30 37 1 36 37
M  V30 37 1 38 33
M  V30 38 2 39 37
M  V30 38 1 34 39
M  V30 39 2 40 38
M  V30 39 2 39 40
M  V30 40 1 37 41
M  V30 40 1 40 41
M  V30 41 1 38 39
M  V30 41 1 41 42
M  V30 42 2 41 42
M  V30 42 1 42 34
M  V30 43 1 42 40
M  V30 43 1 18 25
M  V30 44 1 24 43
M  V30 44 10 35 43
M  V30 45 1 43 44
M  V30 45 10 32 43
M  V30 46 1 43 45
M  V30 46 10 42 43
M  V30 47 1 43 46
M  V30 47 10 21 43
M  V30 48 1 28 47
M  V30 48 10 16 43
M  V30 49 1 47 48
M  V30 49 10 43 44
M  V30 50 1 47 49
M  V30 50 3 44 45
M  V30 51 1 47 50
M  V30 51 1 45 46
M  V30 52 10 27 51
M  V30 52 1 36 47
M  V30 53 10 51 20
M  V30 53 1 47 48
M  V30 54 10 25 51
M  V30 54 1 47 49
M  V30 55 10 51 41
M  V30 55 1 47 50
M  V30 56 10 35 51
M  V30 56 1 41 51
M  V30 57 3 52 53
M  V30 57 1 51 52
M  V30 58 1 53 54
M  V30 58 1 51 53
M  V30 59 10 52 51
M  V30 59 1 51 54
M  V30 END BOND
M  V30 END BOND
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
|smiles=[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F.C1C2N3C=CN(C(C)(C)C)C3[Ru+2](N#CC)3(N4=C(C5N3=CC=CC=5)C=CC=C4)3C4N(C=CN4C(C)(C)C)C(N=23)=CC=1
|smiles=C1C=CC2C3=CC=CC=N3[Ru+2](N#CC)(N=2C=1)12C3N(C=CN3C(C)(C)C)C3N1=C(N1C=CN(C(C)(C)C)C12)C=CC=3.[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F
|inchi=1S/C19H29N5.C10H8N2.C2H3N.2F6P.Ru/c1-18(2,3)23-12-10-21(14-23)16-8-7-9-17(20-16)22-11-13-24(15-22)19(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3;2*1-7(2,3,4,5)6;/h7-13H,14-15H2,1-6H3;1-8H;1H3;;;/q;;;2*-1;+2
|inchi=1S/C19H29N5.C10H8N2.C2H3N.2F6P.Ru/c1-18(2,3)23-12-10-21(14-23)16-8-7-9-17(20-16)22-11-13-24(15-22)19(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3;2*1-7(2,3,4,5)6;/h7-13H,14-15H2,1-6H3;1-8H;1H3;;;/q;;;2*-1;+2
|inchikey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
|inchikey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
|width=200
|width=300px
|height=200
|height=200px
|float=none
|float=none
|parent=Molecule:100653
|parent=
|trivialname=
|synonyms=
|hasVendors=
}}
}}

Revision as of 13:20, 26 February 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation [Ru(bpy)(py)-(tBuNHC)2(MeCN)][PF6]2
Trivialname n/a
Exact mass 916.17030448
Molecular formula C31H40F12N8P2Ru
LogP n/a
Has vendors n/a
Molecular role n/a
Synonyms n/a

[Ru(bpy)(py)-(tBuNHC)2(MeCN)][PF6]2


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‎

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