Molecule:100844: Difference between revisions

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;21-7(2,3,4,5)6;/h7-13H,14-15H2,1-6H3;1-8H;1H3;;;/q;;;2-1;+2
InChI-Key	SPXGMKAXJRUFAG-UHFFFAOYSA-N
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

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

Latest revision as of 14:08, 3 May 2024

‎

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

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

topic

publication

Photocatalytic CO2 Reduction under Visible-Light Irradiation by Ruthenium CNC Pincer Complexes

investigation

Photocatalytic CO2 Reduction under Visible-Light Irradiation by Ruthenium CNC Pincer Complexes/Conditions optimizations for photocatalytic reduction of CO2

@@ Line 1: / Line 1: @@
 {{Molecule
-|trivialname=
+|abbrev=[Ru(bpy)(py)-(tBuNHC)2(MeCN)][PF6]2
-|abbrev=
+|molecularFormula=C<sub>31</sub>H<sub>40</sub>F<sub>12</sub>N<sub>8</sub>P<sub>2</sub>Ru
-|molecularFormula=C<sub>39</sub>H<sub>50</sub>F<sub>12</sub>N<sub>8</sub>P<sub>2</sub>Ru
+|molecularMass=916.17030448
-|molecularMass=1022.2485548
+|moleculeKey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
-|synonyms=
-|hasVendors=
-|moleculeKey=YRAAHWZSLYPNAK-UHFFFAOYSA-N
 |molOrRxn=
-     RDKit          2D
+  -INDIGO-02262413152D
-  0  0  0  0  0  0  0  0  0999 V3000
+  0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 62 68 0 0 0
+M  V30 COUNTS 54 59 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 4.97548 -8.5752 0 0
+M  V30 1 P 12.4162 0.70756 0.0 0 CHG=-1
-M  V30 2 N 6.47372 -7.70963 0 0
+M  V30 2 F 12.4162 1.62335 0.0 0
-M  V30 3 C 5.47609 -7.7087 0 0
+M  V30 3 F 11.6835 1.18014 0.0 0
-M  V30 4 C 6.9742 -8.57647 0 0
+M  V30 4 F 11.6835 0.180978 0.0 0
-M  V30 5 C 5.47795 -9.44551 0 0
+M  V30 5 F 12.4162 -0.208234 0.0 0
-M  V30 6 C 6.47801 -9.43972 0 0
+M  V30 6 F 13.2092 1.16546 0.0 0
-M  V30 7 N 8.47628 -7.75914 0 0
+M  V30 7 F 13.2092 0.249663 0.0 0
-M  V30 8 C 9.975 -8.62387 0 0
+M  V30 8 P 13.164 -1.62771 0.0 0 CHG=-1
-M  V30 9 C 9.47699 -7.75943 0 0
+M  V30 9 F 13.164 -0.702232 0.0 0
-M  V30 10 C 9.47453 -9.49071 0 0
+M  V30 10 F 12.4237 -1.15015 0.0 0
-M  V30 11 C 7.9738 -8.62945 0 0
+M  V30 11 F 12.4237 -2.15986 0.0 0
-M  V30 12 C 8.47885 -9.49263 0 0
+M  V30 12 F 13.164 -2.5532 0.0 0
-M  V30 13 C 6.65985 -2.75007 0 0
+M  V30 13 F 13.9655 -1.16497 0.0 0
-M  V30 14 C 8.39015 -2.74959 0 0
+M  V30 14 F 13.9655 -2.09046 0.0 0
-M  V30 15 C 7.52664 -2.24997 0 0
+M  V30 15 C 5.98316 -4.83318 0.0 0
-M  V30 16 C 8.39015 -3.75053 0 0
+M  V30 16 N 7.35524 -4.04049 0.0 0
-M  V30 17 C 6.65985 -3.75502 0 0
+M  V30 17 C 6.44161 -4.03964 0.0 0
-M  V30 18 N 7.52882 -4.25003 0 0
+M  V30 18 C 7.81357 -4.83434 0.0 0
-M  V30 19 N 5.79528 -4.25753 0 0
+M  V30 19 C 6.44332 -5.6302 0.0 0
-M  V30 20 N 9.25666 -4.2497 0 0
+M  V30 20 C 7.35917 -5.6249 0.0 0
-M  V30 21 C 5.69073 -5.25203 0 0
+M  V30 21 N 9.18917 -4.08583 0.0 0
-M  V30 22 N 4.71256 -5.45997 0 0
+M  V30 22 C 10.5617 -4.87775 0.0 0
-M  V30 23 C 4.21257 -4.59396 0 0
+M  V30 23 C 10.1056 -4.0861 0.0 0
-M  V30 24 C 4.88174 -3.85082 0 0
+M  V30 24 C 10.1034 -5.6716 0.0 0
-M  V30 25 C 10.1702 -3.84299 0 0
+M  V30 25 C 8.729 -4.88286 0.0 0
-M  V30 26 C 10.8394 -4.58613 0 0
+M  V30 26 C 9.19152 -5.67335 0.0 0
-M  V30 27 N 10.3394 -5.45215 0 0
+M  V30 27 C 7.52569 0.501442 0.0 0
-M  V30 28 C 9.36121 -5.2442 0 0
+M  V30 28 C 9.11029 0.501882 0.0 0
-M  V30 29 Ru 7.45 -6.2 0 0 CHG=2
+M  V30 29 C 8.31949 0.959431 0.0 0
-M  V30 30 P 12 -2.525 0 0 CHG=-1
+M  V30 30 C 9.11029 -0.414773 0.0 0
-M  V30 31 F 12 -1.525 0 0
+M  V30 31 C 7.52569 -0.418885 0.0 0
-M  V30 32 F 11.2 -2.00897 0 0
+M  V30 32 N 8.32149 -0.872212 0.0 0
-M  V30 33 F 11.2 -3.1 0 0
+M  V30 33 N 6.73393 -0.879081 0.0 0
-M  V30 34 F 12 -3.525 0 0
+M  V30 34 N 9.90384 -0.87191 0.0 0
-M  V30 35 F 12.866 -2.025 0 0
+M  V30 35 C 6.63818 -1.78984 0.0 0
-M  V30 36 F 12.866 -3.025 0 0
+M  V30 36 N 5.74238 -1.98027 0.0 0
-M  V30 37 P 12.8166 -5.075 0 0 CHG=-1
+M  V30 37 C 5.28449 -1.18718 0.0 0
-M  V30 38 F 12.8166 -4.06442 0 0
+M  V30 38 C 5.89731 -0.506618 0.0 0
-M  V30 39 F 12.0082 -4.55352 0 0
+M  V30 39 C 10.7405 -0.499447 0.0 0
-M  V30 40 F 12.0082 -5.65608 0 0
+M  V30 40 C 11.3533 -1.18001 0.0 0
-M  V30 41 F 12.8166 -6.08558 0 0
+M  V30 41 N 10.8954 -1.97311 0.0 0
-M  V30 42 F 13.6918 -4.56971 0 0
+M  V30 42 C 9.99958 -1.78267 0.0 0
-M  V30 43 F 13.6918 -5.58029 0 0
+M  V30 43 Ru 8.24931 -2.65798 0.0 0 CHG=2
-M  V30 44 C 4.30584 -6.37353 0 0
+M  V30 44 N 5.10838 -4.8168 0.0 0
-M  V30 45 C 2.81406 -6.53035 0 0
+M  V30 45 C 4.24236 -5.3168 0.0 0
-M  V30 46 C 2.20398 -7.90069 0 0
+M  V30 46 C 3.37633 -5.8168 0.0 0
-M  V30 47 C 1.93236 -5.31685 0 0
+M  V30 47 C 5.33565 -2.89382 0.0 0
-M  V30 48 C 10.7461 -6.3657 0 0
+M  V30 48 C 4.34113 -2.99836 0.0 0
-M  V30 49 C 9.86438 -7.57919 0 0
+M  V30 49 C 5.92344 -3.70283 0.0 0
-M  V30 50 C 10.7879 -8.76119 0 0
+M  V30 50 C 4.83565 -3.75984 0.0 0
-M  V30 51 C 8.37898 -7.78798 0 0
+M  V30 51 C 11.3021 -2.88666 0.0 0
-M  V30 52 N 0 0 0 0
+M  V30 52 C 10.7143 -3.69567 0.0 0
-M  V30 53 C 0 0 0 0
+M  V30 53 C 12.2966 -2.9912 0.0 0
-M  V30 54 C 0 0 0 0
+M  V30 54 C 11.8021 -3.75268 0.0 0
-M  V30 55 C 0 0 0 0
-M  V30 56 C 0 0 0 0
-M  V30 57 C 0 0 0 0
-M  V30 58 C 0 0 0 0
-M  V30 59 C 0 0 0 0
-M  V30 60 C 0 0 0 0
-M  V30 61 C 0 0 0 0
-M  V30 62 C 0 0 0 0
 M  V30 END ATOM
 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 4 9 7
+M  V30 7 1 8 9
-M  V30 8 4 10 8
+M  V30 8 1 8 10
-M  V30 9 4 7 11
+M  V30 9 1 8 11
-M  V30 10 4 8 9
+M  V30 10 1 8 12
-M  V30 11 4 11 12
+M  V30 11 1 8 13
-M  V30 12 4 12 10
+M  V30 12 1 8 14
-M  V30 13 4 15 13
+M  V30 13 2 17 15
-M  V30 14 4 16 14
+M  V30 14 2 18 16
-M  V30 15 4 13 17
+M  V30 15 1 15 19
-M  V30 16 4 14 15
+M  V30 16 1 16 17
-M  V30 17 4 17 18
+M  V30 17 2 19 20
-M  V30 18 4 18 16
+M  V30 18 1 20 18
-M  V30 19 1 17 19
+M  V30 19 2 23 21
-M  V30 20 1 16 20
+M  V30 20 2 24 22
-M  V30 21 1 19 21
+M  V30 21 1 21 25
-M  V30 22 1 21 22
+M  V30 22 1 22 23
-M  V30 23 1 22 23
+M  V30 23 2 25 26
-M  V30 24 2 23 24
+M  V30 24 1 26 24
-M  V30 25 1 24 19
+M  V30 25 2 29 27
-M  V30 26 1 20 25
+M  V30 26 2 30 28
-M  V30 27 2 25 26
+M  V30 27 1 27 31
-M  V30 28 1 26 27
+M  V30 28 1 28 29
-M  V30 29 1 27 28
+M  V30 29 2 31 32
-M  V30 30 1 28 20
+M  V30 30 1 32 30
-M  V30 31 1 4 11
+M  V30 31 1 31 33
-M  V30 32 10 21 29
+M  V30 32 1 30 34
-M  V30 33 10 18 29
+M  V30 33 1 33 35
-M  V30 34 10 28 29
+M  V30 34 1 35 36
-M  V30 35 10 7 29
+M  V30 35 1 36 37
-M  V30 36 10 2 29
+M  V30 36 2 37 38
-M  V30 37 1 30 31
+M  V30 37 1 38 33
-M  V30 38 1 30 32
+M  V30 38 1 34 39
-M  V30 39 1 30 33
+M  V30 39 2 39 40
-M  V30 40 1 30 34
+M  V30 40 1 40 41
-M  V30 41 1 30 35
+M  V30 41 1 41 42
-M  V30 42 1 30 36
+M  V30 42 1 42 34
-M  V30 43 1 37 38
+M  V30 43 1 18 25
-M  V30 44 1 37 39
+M  V30 44 10 35 43
-M  V30 45 1 37 40
+M  V30 45 10 32 43
-M  V30 46 1 37 41
+M  V30 46 10 42 43
-M  V30 47 1 37 42
+M  V30 47 10 21 43
-M  V30 48 1 37 43
+M  V30 48 10 16 43
-M  V30 49 1 44 45
+M  V30 49 10 43 44
-M  V30 50 1 45 46
+M  V30 50 3 44 45
-M  V30 51 1 45 47
+M  V30 51 1 45 46
-M  V30 52 1 22 44
+M  V30 52 1 36 47
-M  V30 53 1 48 49
+M  V30 53 1 47 48
-M  V30 54 1 49 50
+M  V30 54 1 47 49
-M  V30 55 1 49 51
+M  V30 55 1 47 50
-M  V30 56 1 27 48
+M  V30 56 1 41 51
-M  V30 57 1 52 53
+M  V30 57 1 51 52
-M  V30 58 1 53 54
+M  V30 58 1 51 53
-M  V30 59 1 54 55
+M  V30 59 1 51 54
-M  V30 60 2 54 56
-M  V30 61 1 56 57
-M  V30 62 4 57 58
-M  V30 63 4 58 59
-M  V30 64 4 59 60
-M  V30 65 4 60 61
-M  V30 66 4 61 62
-M  V30 67 4 62 57
-M  V30 68 10 29 52
 M  V30 END BOND
 M  V30 END CTAB
 M  END
+|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
-|smiles=C/C(=C\c1ccccc1)CN.CC(C)CN1C=CN(c2cccc(N3C=CN(CC(C)C)C3)n2)C1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1
+|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=InChI=1S/C19H29N5.C10H8N2.C10H13N.2F6P.Ru/c1-16(2)12-21-8-10-23(14-21)18-6-5-7-19(20-18)24-11-9-22(15-24)13-17(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-9(8-11)7-10-5-3-2-4-6-10;2*1-7(2,3,4,5)6;/h5-11,16-17H,12-15H2,1-4H3;1-8H;2-7H,8,11H2,1H3;;;/q;;;2*-1;+2
+|inchikey=SPXGMKAXJRUFAG-UHFFFAOYSA-N
-|inchikey=YRAAHWZSLYPNAK-UHFFFAOYSA-N
+|width=300px
-|width=200
+|height=200px
-|height=200
 |float=none
-|parent=Molecule:100653
+|parent=
+|trivialname=
+|synonyms=
+|hasVendors=
 }}

Molecule:100844: Difference between revisions

Latest revision as of 14:08, 3 May 2024

Molecule is used on following pages

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