Molecule:100758: Difference between revisions

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molecule
(auto-generated)
(auto-generated)
Line 5: Line 5:
|moleculeKey=JUQIZMXQMSKSRZ-UHFFFAOYSA-M
|moleculeKey=JUQIZMXQMSKSRZ-UHFFFAOYSA-M
|molOrRxn=
|molOrRxn=
    RDKit          2D
  -INDIGO-02092414492D


   0  0  0  0  0  0  0  0  0  0999 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 51 0 0 0
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 C 3.85985 -2.25007 0 0
M  V30 1 P 12.967 -0.825 0.0 0 CHG=-1
M  V30 2 C 5.59015 -2.24959 0 0
M  V30 2 F 13.833 -0.325 0.0 0
M  V30 3 C 4.72664 -1.74997 0 0
M  V30 3 F 12.101 -0.325 0.0 0
M  V30 4 N 5.59015 -3.25053 0 0
M  V30 4 F 12.967 -1.825 0.0 0
M  V30 5 C 3.85985 -3.25502 0 0
M  V30 5 F 13.833 -1.325 0.0 0
M  V30 6 C 4.72882 -3.75003 0 0
M  V30 6 F 12.967 0.175 0.0 0
M  V30 7 C 4.72882 -4.75003 0 0
M  V30 7 F 12.101 -1.325 0.0 0
M  V30 8 C 5.5954 -6.24769 0 0
M  V30 8 P 13.05 -4.05 0.0 0 CHG=-1
M  V30 9 N 5.59566 -5.25006 0 0
M  V30 9 F 13.916 -3.55 0.0 0
M  V30 10 C 4.72889 -6.74875 0 0
M  V30 10 F 12.184 -3.55 0.0 0
M  V30 11 C 3.85885 -5.25309 0 0
M  V30 11 F 13.05 -5.05 0.0 0
M  V30 12 C 3.86531 -6.25314 0 0
M  V30 12 F 13.916 -4.55 0.0 0
M  V30 13 C 9.67459 -1.72511 0 0
M  V30 13 F 13.05 -3.05 0.0 0
M  V30 14 C 10.5402 -3.22336 0 0
M  V30 14 F 12.184 -4.55 0.0 0
M  V30 15 C 10.5411 -2.22572 0 0
M  V30 15 C 3.85985 -2.25007 0.0 0
M  V30 16 C 9.67332 -3.72383 0 0
M  V30 16 C 5.59015 -2.24959 0.0 0
M  V30 17 C 8.80428 -2.22759 0 0
M  V30 17 C 4.72664 -1.74997 0.0 0
M  V30 18 N 8.81008 -3.22765 0 0
M  V30 18 N 5.59015 -3.25053 0.0 0
M  V30 19 C 9.67332 -4.72383 0 0
M  V30 19 C 3.85985 -3.25502 0.0 0
M  V30 20 C 10.5399 -6.22149 0 0
M  V30 20 C 4.72882 -3.75003 0.0 0
M  V30 21 C 10.5402 -5.22385 0 0
M  V30 21 C 4.72882 -4.75003 0.0 0
M  V30 22 C 9.67339 -6.72254 0 0
M  V30 22 C 5.5954 -6.24769 0.0 0
M  V30 23 N 8.80335 -5.22688 0 0
M  V30 23 N 5.59566 -5.25006 0.0 0
M  V30 24 C 8.80981 -6.22694 0 0
M  V30 24 C 4.72889 -6.74875 0.0 0
M  V30 25 C 7.94379 -6.72694 0 0
M  V30 25 C 3.85885 -5.25309 0.0 0
M  V30 26 C 7.08006 -8.22625 0 0
M  V30 26 C 3.86531 -6.25314 0.0 0
M  V30 27 C 7.94417 -7.72765 0 0
M  V30 27 C 9.97459 -1.75011 0.0 0
M  V30 28 C 6.21288 -7.72636 0 0
M  V30 28 C 10.8402 -3.24836 0.0 0
M  V30 29 N 7.07314 -6.22505 0 0
M  V30 29 C 10.8411 -2.25072 0.0 0
M  V30 30 C 6.2103 -6.73067 0 0
M  V30 30 C 9.97332 -3.74883 0.0 0
M  V30 31 Ir 7.175 -4.375 0 0 CHG=3
M  V30 31 C 9.10428 -2.25259 0.0 0
M  V30 32 Cl 7.175 -3.375 0 0 CHG=-1
M  V30 32 N 9.11008 -3.25265 0.0 0
M  V30 33 F 0 0.675 0 0
M  V30 33 C 9.97332 -4.74883 0.0 0
M  V30 34 P 1.29904 1.425 0 0 CHG=-1 VAL=6
M  V30 34 C 10.8399 -6.24649 0.0 0
M  V30 35 F 1.29904 -0.075 0 0
M  V30 35 C 10.8402 -5.24885 0.0 0
M  V30 36 F 2.59808 0.675 0 0
M  V30 36 C 9.97339 -6.74754 0.0 0
M  V30 37 F 1.29904 2.925 0 0
M  V30 37 N 9.10335 -5.25188 0.0 0
M  V30 38 F 2.59808 2.175 0 0
M  V30 38 C 9.10981 -6.25194 0.0 0
M  V30 39 F 0 2.175 0 0
M  V30 39 C 8.24379 -6.75194 0.0 0
M  V30 40 F 0 4.675 0 0
M  V30 40 C 7.38006 -8.25125 0.0 0
M  V30 41 P 1.29904 5.425 0 0 CHG=-1 VAL=6
M  V30 41 C 8.24417 -7.75265 0.0 0
M  V30 42 F 1.29904 3.925 0 0
M  V30 42 C 6.51288 -7.75136 0.0 0
M  V30 43 F 2.59808 4.675 0 0
M  V30 43 N 7.37314 -6.25005 0.0 0
M  V30 44 F 1.29904 6.925 0 0
M  V30 44 C 6.5103 -6.75567 0.0 0
M  V30 45 F 2.59808 6.175 0 0
M  V30 45 Ir 7.35 -4.25 0.0 0 CHG=3
M  V30 46 F 0 6.175 0 0
M  V30 46 Cl 7.325 -2.775 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
M  V30 1 4 3 1
M  V30 1 1 1 2
M  V30 2 4 4 2
M  V30 2 1 1 3
M  V30 3 4 1 5
M  V30 3 1 1 4
M  V30 4 4 2 3
M  V30 4 1 1 5
M  V30 5 4 5 6
M  V30 5 1 1 6
M  V30 6 4 6 4
M  V30 6 1 1 7
M  V30 7 1 6 7
M  V30 7 1 8 9
M  V30 8 4 9 7
M  V30 8 1 8 10
M  V30 9 4 10 8
M  V30 9 1 8 11
M  V30 10 4 7 11
M  V30 10 1 8 12
M  V30 11 4 8 9
M  V30 11 1 8 13
M  V30 12 4 11 12
M  V30 12 1 8 14
M  V30 13 4 12 10
M  V30 13 2 17 15
M  V30 14 4 15 13
M  V30 14 2 18 16
M  V30 15 4 16 14
M  V30 15 1 15 19
M  V30 16 4 13 17
M  V30 16 1 16 17
M  V30 17 4 14 15
M  V30 17 2 19 20
M  V30 18 4 17 18
M  V30 18 1 20 18
M  V30 19 4 18 16
M  V30 19 1 20 21
M  V30 20 1 16 19
M  V30 20 2 23 21
M  V30 21 4 21 19
M  V30 21 2 24 22
M  V30 22 4 22 20
M  V30 22 1 21 25
M  V30 23 4 19 23
M  V30 23 1 22 23
M  V30 24 4 20 21
M  V30 24 2 25 26
M  V30 25 4 23 24
M  V30 25 1 26 24
M  V30 26 4 24 22
M  V30 26 2 29 27
M  V30 27 1 24 25
M  V30 27 2 30 28
M  V30 28 4 27 25
M  V30 28 1 27 31
M  V30 29 4 28 26
M  V30 29 1 28 29
M  V30 30 4 25 29
M  V30 30 2 31 32
M  V30 31 4 26 27
M  V30 31 1 32 30
M  V30 32 4 29 30
M  V30 32 1 30 33
M  V30 33 4 30 28
M  V30 33 2 35 33
M  V30 34 10 9 31
M  V30 34 2 36 34
M  V30 35 10 4 31
M  V30 35 1 33 37
M  V30 36 10 29 31
M  V30 36 1 34 35
M  V30 37 10 23 31
M  V30 37 2 37 38
M  V30 38 10 18 31
M  V30 38 1 38 36
M  V30 39 10 31 32
M  V30 39 1 38 39
M  V30 40 1 33 34
M  V30 40 2 41 39
M  V30 41 1 34 35
M  V30 41 2 42 40
M  V30 42 1 34 36
M  V30 42 1 39 43
M  V30 43 1 34 37
M  V30 43 1 40 41
M  V30 44 1 34 38
M  V30 44 2 43 44
M  V30 45 1 34 39
M  V30 45 1 44 42
M  V30 46 1 40 41
M  V30 46 10 23 45
M  V30 47 1 41 42
M  V30 47 10 18 45
M  V30 48 1 41 43
M  V30 48 10 43 45
M  V30 49 1 41 44
M  V30 49 10 37 45
M  V30 50 1 41 45
M  V30 50 10 32 45
M  V30 51 1 41 46
M  V30 51 10 45 46
M  V30 END BOND
M  V30 END BOND
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
|smiles=F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cl-]~[Ir+3]123(~n4ccccc4-c4ccccn~14)~n1ccccc1-c1cccc(n~21)-c1ccccn~31
|smiles=C1C=C2C3C=CC=CN=3[Ir+3]([Cl-])34(N5C(C6N3=C(C3N4=CC=CC=3)C=CC=6)=CC=CC=5)N2=CC=1.[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F
|inchi=InChI=1S/C15H11N3.C10H8N2.ClH.2F6P.Ir/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;2*1-7(2,3,4,5)6;/h1-11H;1-8H;1H;;;/q;;;2*-1;+3/p-1
|inchi=1S/C15H11N3.C10H8N2.ClH.2F6P.Ir/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;2*1-7(2,3,4,5)6;/h1-11H;1-8H;1H;;;/q;;;2*-1;+3/p-1
|inchikey=JUQIZMXQMSKSRZ-UHFFFAOYSA-M
|inchikey=JUQIZMXQMSKSRZ-UHFFFAOYSA-M
|width=200
|width=300px
|height=200
|height=200px
|float=none
|float=none
|parent=Molecule:100757
|parent=
|trivialname=
|trivialname=
|synonyms=
|synonyms=
|hasVendors=
|hasVendors=
}}
}}

Revision as of 14:50, 9 February 2024

‎

Properties
CID n/a
CAS n/a
IUPAC-Name n/a
Abbreviation [Ir(bpy)(tpy)Cl][PF6]2
Trivialname n/a
Exact mass 907.024186588
Molecular formula C25H19ClF12IrN5P2
LogP n/a
Has vendors n/a
Molecular role n/a
Synonyms n/a

[Ir(bpy)(tpy)Cl][PF6]2


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‎

The molecule template was defined here: Ir(tpy)(bpy)Cl as a Photocatalyst for CO2 Reduction under Visible-Light Irradiation

Molecule is used on following pages

topic
publication
investigation
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