Molecule:100502: Difference between revisions

InChI	1S/C10H8N2.3CO.BrH.Re/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1
InChI-Key	RWJRRORQCOMZIK-UHFFFAOYSA-M
SMILES	[Re]([C-]#[O+])([C-]#[O+])([C-]#[O+])(Br)1~N2C(C3C=CC=CN=3~1)=CC=CC=2

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Ru(bpy)(CO)3(Br)
Trivialname	n/a
Exact mass	511.974532508
Molecular formula	C13H14BrN2O3Re
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 13:02, 10 January 2024

‎

Ru(bpy)(CO)3(Br)

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Click here to show SMILES and InChI.

‎

@@ Line 1: / Line 1: @@
 {{Molecule
 |abbrev=Ru(bpy)(CO)3(Br)
-|moleculeKey=KKQAGERXQUNLJM-UHFFFAOYSA-M
+|moleculeKey=RWJRRORQCOMZIK-UHFFFAOYSA-M
 |molOrRxn=
-   -INDIGO-07072219252D
+   -INDIGO-01102413012D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 20 22 3 0 0
+M  V30 COUNTS 20 22 0 0 0
 M  V30 BEGIN ATOM
 M  V30 1 Re 0.30604 -0.00717888 0.0 0
@@ Line 23: / Line 23: @@
 M  V30 13 C -2.36574 0.855842 0.0 0
 M  V30 14 Br 0.30604 1.31389 0.0 0
-M  V30 15 C 1.40946 0.808868 0.0 0
+M  V30 15 C 0.30604 -1.00718 0.0 0 CHG=-1
-M  V30 16 O 2.10128 1.32051 0.0 0
+M  V30 16 C 1.16315 0.674928 0.0 0 CHG=-1
-M  V30 17 C 1.6004 -0.649996 0.0 0
+M  V30 17 C 1.17207 -0.507179 0.0 0 CHG=-1
-M  V30 18 O 2.37106 -1.03273 0.0 0
+M  V30 18 O 1.92025 1.23203 0.0 0 CHG=1
-M  V30 19 C 0.30604 -1.18652 0.0 0
+M  V30 19 O 2.03809 -1.00718 0.0 0 CHG=1
-M  V30 20 O 0.30604 -2.04699 0.0 0
+M  V30 20 O 0.30604 -2.00718 0.0 0 CHG=1
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 15 16
+M  V30 1 2 2 3
-M  V30 2 8 1 15
+M  V30 2 1 3 4
-M  V30 3 2 17 18
+M  V30 3 2 4 5
-M  V30 4 8 1 17
+M  V30 4 1 5 6
-M  V30 5 2 19 20
+M  V30 5 2 6 7
-M  V30 6 8 1 19
+M  V30 6 1 7 2
-M  V30 7 2 2 3
+M  V30 7 1 6 8
-M  V30 8 1 3 4
+M  V30 8 2 8 9
-M  V30 9 2 4 5
+M  V30 9 1 9 10
-M  V30 10 1 5 6
+M  V30 10 2 10 11
-M  V30 11 2 6 7
+M  V30 11 1 11 12
-M  V30 12 1 7 2
+M  V30 12 2 12 13
-M  V30 13 1 6 8
+M  V30 13 1 13 8
-M  V30 14 2 8 9
+M  V30 14 8 1 9
-M  V30 15 1 9 10
+M  V30 15 8 5 1
-M  V30 16 2 10 11
+M  V30 16 1 1 14
-M  V30 17 1 11 12
+M  V30 17 10 1 15
-M  V30 18 2 12 13
+M  V30 18 10 1 16
-M  V30 19 1 13 8
+M  V30 19 10 1 17
-M  V30 20 8 1 9
+M  V30 20 3 16 18
-M  V30 21 8 5 1
+M  V30 21 3 17 19
-M  V30 22 1 1 14
+M  V30 22 3 15 20
 M  V30 END BOND
-M  V30 BEGIN SGROUP
-M  V30 1 SUP 1 ATOMS=(2 15 16) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 -
-M  V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000-
-M  V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA-
-M  V30 BEL=CO
-M  V30 2 SUP 2 ATOMS=(2 17 18) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 -
-M  V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000-
-M  V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA-
-M  V30 BEL=CO
-M  V30 3 SUP 3 ATOMS=(2 19 20) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 -
-M  V30 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000-
-M  V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LA-
-M  V30 BEL=CO
-M  V30 END SGROUP
 M  V30 END CTAB
 M  END
-|smiles=[Re](Br)1(~N2C(C3C=CC=CN=3~1)=CC=CC=2)(~C=O)(~C=O)~C=O
-|inchi=1S/C10H8N2.3CH2O.BrH.Re/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-2;;/h1-8H;3*1H2;1H;/q;;;;;+1/p-1
+|smiles=[Re]([C-]#[O+])([C-]#[O+])([C-]#[O+])(Br)1~N2C(C3C=CC=CN=3~1)=CC=CC=2
-|inchikey=KKQAGERXQUNLJM-UHFFFAOYSA-M
+|inchi=1S/C10H8N2.3CO.BrH.Re/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1
+|inchikey=RWJRRORQCOMZIK-UHFFFAOYSA-M
 |width=200px
 |height=150px

Molecule:100502: Difference between revisions

Revision as of 13:02, 10 January 2024

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