Molecule:100573: Difference between revisions

InChI	InChI=1S/C18H24N2.2CO.2ClH.Ru/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;21-2;;;/h7-12H,1-6H3;;;21H;/q;;;;;+2/p-2
InChI-Key	XUQJAKJUMNDNTK-UHFFFAOYSA-L
SMILES	CC(C)(C)C1=CC2=N(~[Ru](~Cl)(~Cl)(~C#O)(~C#O)~N3=C2C=C(C(C)(C)C)C=C3)C=C1

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Ru(dtBubpy)(CO)2Cl2
Trivialname	n/a
Exact mass	500.057132796
Molecular formula	C20H28Cl2N2O2Ru
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 13:46, 3 May 2024

‎

Ru(dtBubpy)(CO)2Cl2

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

topic

publication

Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction

investigation

Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction/Table 2

@@ Line 1: / Line 1: @@
 {{Molecule
-|trivialname=
+|abbrev=Ru(dtBubpy)(CO)2Cl2
-|abbrev=
+|molecularFormula=C<sub>20</sub>H<sub>28</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>2</sub>Ru
-|molecularFormula=C<sub>20</sub>H<sub>24</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>2</sub>Ru
-|synonyms=
-|hasVendors=
 |moleculeKey=XUQJAKJUMNDNTK-UHFFFAOYSA-L
 |molOrRxn=
-  -INDIGO-01102416342D
+     RDKit          2D
-  0  0  0  0  0  0  0  0  0  0 V3000
+  0  0  0  0  0  0  0  0  0999 V3000
 M  V30 BEGIN CTAB
 M  V30 COUNTS 27 29 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 5.43485 -2.27507 0.0 0
+M  V30 1 C 3.05985 -4.92507 0 0
-M  V30 2 C 7.16515 -2.27459 0.0 0
+M  V30 2 C 4.79015 -4.92459 0 0
-M  V30 3 C 6.30164 -1.77497 0.0 0
+M  V30 3 C 3.92664 -4.42497 0 0
-M  V30 4 N 7.16515 -3.27553 0.0 0
+M  V30 4 N 4.79015 -5.92553 0 0
-M  V30 5 C 5.43485 -3.28002 0.0 0
+M  V30 5 C 3.05985 -5.93002 0 0
-M  V30 6 C 6.30382 -3.77503 0.0 0
+M  V30 6 C 3.92882 -6.42503 0 0
-M  V30 7 C 6.30382 -4.77503 0.0 0
+M  V30 7 C 6.75985 -2.90007 0 0
-M  V30 8 C 7.1704 -6.2727 0.0 0
+M  V30 8 C 8.49015 -2.89959 0 0
-M  V30 9 N 7.17066 -5.27506 0.0 0
+M  V30 9 C 7.62664 -2.39997 0 0
-M  V30 10 C 6.30389 -6.77375 0.0 0
+M  V30 10 C 8.49015 -3.90053 0 0
-M  V30 11 C 5.43385 -5.27809 0.0 0
+M  V30 11 C 6.75985 -3.90502 0 0
-M  V30 12 C 5.44031 -6.27814 0.0 0
+M  V30 12 N 7.62882 -4.40003 0 0
-M  V30 13 Ru 8.325 -4.25 0.0 0 CHG=2
+M  V30 13 Ru 6.85 -6.2 0 0
-M  V30 14 C 4.57429 -6.77814 0.0 0
+M  V30 14 Cl 9.15 -5.55 0 0
-M  V30 15 C 3.70826 -7.27814 0.0 0
+M  V30 15 Cl 5.675 -7.425 0 0
-M  V30 16 C 9.28211 -3.26789 0.0 0 CHG=-1
+M  V30 16 C 7.10882 -7.16593 0 0
-M  V30 17 C 9.28211 -5.20711 0.0 0 CHG=-1
+M  V30 17 C 7.71603 -6.7 0 0
-M  V30 18 O 9.98921 -5.91421 0.0 0 CHG=1
+M  V30 18 O 7.62671 -8.02303 0 0
-M  V30 19 O 9.98921 -2.56079 0.0 0 CHG=1
+M  V30 19 O 8.74102 -6.675 0 0
-M  V30 20 Cl 8.325 -5.575 0.0 0 CHG=-1
+M  V30 20 C 2.19382 -4.42507 0 0
-M  V30 21 Cl 8.325 -2.95 0.0 0 CHG=-1
+M  V30 21 C 2.94382 -3.12603 0 0
-M  V30 22 C 4.56882 -1.77507 0.0 0
+M  V30 22 C 1.44382 -5.72411 0 0
-M  V30 23 C 3.7028 -1.27507 0.0 0
+M  V30 23 C 0.89478 -3.67507 0 0
-M  V30 24 C 4.06882 -2.6411 0.0 0
+M  V30 24 C 7.62664 -1.39997 0 0
-M  V30 25 C 5.06882 -0.909045 0.0 0
+M  V30 25 C 9.12664 -1.39997 0 0
-M  V30 26 C 5.07429 -7.64417 0.0 0
+M  V30 26 C 6.12664 -1.39997 0 0
-M  V30 27 C 4.07429 -5.91211 0.0 0
+M  V30 27 C 7.62664 0.10003 0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 48: / Line 45: @@
 M  V30 5 2 5 6
 M  V30 6 1 6 4
-M  V30 7 1 6 7
+M  V30 7 2 9 7
-M  V30 8 2 9 7
+M  V30 8 2 10 8
-M  V30 9 2 10 8
+M  V30 9 1 7 11
-M  V30 10 1 7 11
+M  V30 10 1 8 9
-M  V30 11 1 8 9
+M  V30 11 2 11 12
-M  V30 12 2 11 12
+M  V30 12 1 12 10
-M  V30 13 1 12 10
+M  V30 13 1 2 11
-M  V30 14 10 4 13
+M  V30 14 8 13 4
-M  V30 15 10 9 13
+M  V30 15 8 13 12
-M  V30 16 1 12 14
+M  V30 16 8 13 15
-M  V30 17 1 14 15
+M  V30 17 8 13 14
-M  V30 18 10 13 16
+M  V30 18 8 13 16
-M  V30 19 10 13 17
+M  V30 19 8 13 17
-M  V30 20 3 17 18
+M  V30 20 3 16 18
-M  V30 21 3 16 19
+M  V30 21 3 17 19
-M  V30 22 10 13 20
+M  V30 22 1 20 21
-M  V30 23 10 13 21
+M  V30 23 1 20 22
-M  V30 24 1 1 22
+M  V30 24 1 20 23
-M  V30 25 1 22 23
+M  V30 25 1 1 20
-M  V30 26 1 22 24
+M  V30 26 1 24 25
-M  V30 27 1 22 25
+M  V30 27 1 24 26
-M  V30 28 1 14 26
+M  V30 28 1 24 27
-M  V30 29 1 14 27
+M  V30 29 1 9 24
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C(C(C)(C)C)1C=C2C3C=C(C(C)(C)C)C=CN=3[Ru+2]([Cl-])([Cl-])([C-]#[O+])([C-]#[O+])N2=CC=1
+|smiles=CC(C)(C)C1=CC2=N(~[Ru](~Cl)(~Cl)(~C#O)(~C#O)~N3=C2C=C(C(C)(C)C)C=C3)C=C1
-|inchi=1S/C18H24N2.2CO.2ClH.Ru/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2;;;/h7-12H,1-6H3;;;2*1H;/q;;;;;+2/p-2
+|inchi=InChI=1S/C18H24N2.2CO.2ClH.Ru/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2;;;/h7-12H,1-6H3;;;2*1H;/q;;;;;+2/p-2
 |inchikey=XUQJAKJUMNDNTK-UHFFFAOYSA-L
-|width=300
+|width=200
 |height=200
 |float=none
+|molecularMass=500.057132796
+|trivialname=
+|synonyms=
+|hasVendors=
 |parent=
-|molecularMass=496.025832668
 }}

Molecule:100573: Difference between revisions

Latest revision as of 13:46, 3 May 2024

Molecule is used on following pages

Current site

Topics