Molecule:100921: Difference between revisions

InChI	1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChI-Key	LSZLYWSRWXFMOI-DAJBKUBHSA-N
SMILES	N12[Co]34~N5C6=C(C7C=CC=CC=7)C7=CC=C(C(C8=CC=CC=C8)=C8C=CC(C(C9=CC=CC=C9)=C1C=CC2=C(C1=CC=CC=C1)C=5C=C6)=N8~3)N74

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	n/a
Trivialname	n/a
Exact mass	387.931932284
Molecular formula	C12H12Cl2N2O2Ru
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

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Latest revision as of 18:05, 16 December 2024

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100921

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Belongs to molecule collection: Molecule collection 100481 ‎

@@ Line 6: / Line 6: @@
 |synonyms=
 |hasVendors=
-|moleculeKey=YFORDIYYTTWPQT-UHFFFAOYSA-L
+|moleculeKey=LSZLYWSRWXFMOI-DAJBKUBHSA-N
 |molOrRxn=
-     RDKit          2D
+  -INDIGO-12162418042D
-  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 19 21 0 0 0
+M  V30 COUNTS 49 60 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 3.05985 -4.92507 0 0
+M  V30 1 N 4.66606 -5.41111 0.0 0
-M  V30 2 C 4.79015 -4.92459 0 0
+M  V30 2 C 3.13699 -5.95463 0.0 0
-M  V30 3 C 3.92664 -4.42497 0 0
+M  V30 3 C 4.03371 -6.23064 0.0 0
-M  V30 4 N 4.79015 -5.92553 0 0
+M  V30 4 C 3.12254 -4.98038 0.0 0
-M  V30 5 C 3.05985 -5.93002 0 0
+M  V30 5 C 4.06045 -4.64109 0.0 0
-M  V30 6 C 3.92882 -6.42503 0 0
+M  V30 6 N 5.95299 -3.81034 0.0 0
-M  V30 7 C 6.75985 -2.90007 0 0
+M  V30 7 C 5.41638 -2.36171 0.0 0
-M  V30 8 C 8.49015 -2.89959 0 0
+M  V30 8 C 5.1929 -3.29986 0.0 0
-M  V30 9 C 7.62664 -2.39997 0 0
+M  V30 9 C 6.35765 -2.319 0.0 0
-M  V30 10 C 8.49015 -3.90053 0 0
+M  V30 10 C 6.65796 -3.219 0.0 0
-M  V30 11 C 6.75985 -3.90502 0 0
+M  V30 11 N 5.96236 -6.91006 0.0 0
-M  V30 12 N 7.62882 -4.40003 0 0
+M  V30 12 C 6.52557 -8.34866 0.0 0
-M  V30 13 Ru 6.85 -6.2 0 0
+M  V30 13 C 6.72774 -7.40045 0.0 0
-M  V30 14 Cl 9.15 -5.55 0 0
+M  V30 14 C 5.57823 -8.414 0.0 0
-M  V30 15 Cl 5.675 -7.425 0 0
+M  V30 15 C 5.25713 -7.49888 0.0 0
-M  V30 16 C 7.10882 -7.16593 0 0
+M  V30 16 N 7.17976 -5.2673 0.0 0
-M  V30 17 C 7.71603 -6.7 0 0
+M  V30 17 C 8.73769 -4.71702 0.0 0
-M  V30 18 O 7.62671 -8.02303 0 0
+M  V30 18 C 7.78706 -4.41879 0.0 0
-M  V30 19 O 8.74102 -6.675 0 0
+M  V30 19 C 8.76154 -5.67576 0.0 0
+M  V30 20 C 7.85817 -6.01087 0.0 0
+M  V30 21 C 4.27637 -3.66264 0.0 0
+M  V30 22 C 4.31861 -7.2329 0.0 0
+M  V30 23 C 7.64891 -7.02167 0.0 0
+M  V30 24 C 7.54636 -3.49084 0.0 0
+M  V30 25 C 8.29561 -2.73193 0.0 0
+M  V30 26 C 3.52881 -2.97276 0.0 0
+M  V30 27 C 3.62675 -7.94422 0.0 0
+M  V30 28 C 8.4275 -7.69954 0.0 0
+M  V30 29 C 10.1276 -8.05745 0.0 0
+M  V30 30 C 9.38492 -7.38899 0.0 0
+M  V30 31 C 9.91982 -9.04359 0.0 0
+M  V30 32 C 8.21719 -8.68168 0.0 0
+M  V30 33 C 8.96753 -9.35638 0.0 0
+M  V30 34 C 3.21539 -9.61054 0.0 0
+M  V30 35 C 3.90095 -8.89533 0.0 0
+M  V30 36 C 2.24988 -9.37049 0.0 0
+M  V30 37 C 2.66496 -7.70461 0.0 0
+M  V30 38 C 1.97456 -8.41606 0.0 0
+M  V30 39 C 1.85568 -2.52951 0.0 0
+M  V30 40 C 2.56694 -3.23637 0.0 0
+M  V30 41 C 2.11214 -1.56494 0.0 0
+M  V30 42 C 3.78342 -2.00311 0.0 0
+M  V30 43 C 3.07749 -1.30299 0.0 0
+M  V30 44 C 8.75865 -1.03396 0.0 0
+M  V30 45 C 8.03592 -1.74666 0.0 0
+M  V30 46 C 9.73753 -1.29952 0.0 0
+M  V30 47 C 9.28082 -2.99716 0.0 0
+M  V30 48 C 9.99807 -2.278 0.0 0
+M  V30 49 Co 5.98062 -5.38752 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 3 1
+M  V30 1 1 1 5
-M  V30 2 2 4 2
+M  V30 2 1 2 3
-M  V30 3 1 1 5
+M  V30 3 1 3 1
-M  V30 4 1 2 3
+M  V30 4 2 4 2
-M  V30 5 2 5 6
+M  V30 5 1 5 4
-M  V30 6 1 6 4
+M  V30 6 1 6 10
-M  V30 7 2 9 7
+M  V30 7 1 7 8
-M  V30 8 2 10 8
+M  V30 8 2 8 6
-M  V30 9 1 7 11
+M  V30 9 2 9 7
-M  V30 10 1 8 9
+M  V30 10 1 10 9
-M  V30 11 2 11 12
+M  V30 11 2 11 15
-M  V30 12 1 12 10
+M  V30 12 1 12 13
-M  V30 13 1 2 11
+M  V30 13 1 13 11
-M  V30 14 8 13 4
+M  V30 14 2 14 12
-M  V30 15 8 13 12
+M  V30 15 1 15 14
-M  V30 16 8 13 15
+M  V30 16 1 16 20
-M  V30 17 8 13 14
+M  V30 17 2 17 18
-M  V30 18 8 13 16
+M  V30 18 1 18 16
-M  V30 19 8 13 17
+M  V30 19 1 19 17
-M  V30 20 3 16 18
+M  V30 20 2 20 19
-M  V30 21 3 17 19
+M  V30 21 1 8 21
+M  V30 22 2 21 5
+M  V30 23 2 3 22
+M  V30 24 1 22 15
+M  V30 25 2 13 23
+M  V30 26 1 23 20
+M  V30 27 1 18 24
+M  V30 28 2 24 10
+M  V30 29 1 24 25
+M  V30 30 1 21 26
+M  V30 31 1 22 27
+M  V30 32 1 23 28
+M  V30 33 2 30 28
+M  V30 34 2 31 29
+M  V30 35 1 28 32
+M  V30 36 1 29 30
+M  V30 37 2 32 33
+M  V30 38 1 33 31
+M  V30 39 1 35 27
+M  V30 40 1 36 34
+M  V30 41 2 27 37
+M  V30 42 2 34 35
+M  V30 43 1 37 38
+M  V30 44 2 38 36
+M  V30 45 1 40 26
+M  V30 46 1 41 39
+M  V30 47 2 26 42
+M  V30 48 2 39 40
+M  V30 49 1 42 43
+M  V30 50 2 43 41
+M  V30 51 1 45 25
+M  V30 52 1 46 44
+M  V30 53 2 25 47
+M  V30 54 2 44 45
+M  V30 55 1 47 48
+M  V30 56 2 48 46
+M  V30 57 1 1 49
+M  V30 58 1 49 16
+M  V30 59 8 6 49
+M  V30 60 8 49 11
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=O#C~[Ru]1(~Cl)(~Cl)(~C#O)~N2=C(C=CC=C2)C2=N~1C=CC=C2
+|smiles=N12[Co]34~N5C6=C(C7C=CC=CC=7)C7=CC=C(C(C8=CC=CC=C8)=C8C=CC(C(C9=CC=CC=C9)=C1C=CC2=C(C1=CC=CC=C1)C=5C=C6)=N8~3)N74
-|inchi=InChI=1S/C10H8N2.2CO.2ClH.Ru/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2;;;/h1-8H;;;2*1H;/q;;;;;+2/p-2
+|inchi=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
-|inchikey=YFORDIYYTTWPQT-UHFFFAOYSA-L
+|inchikey=LSZLYWSRWXFMOI-DAJBKUBHSA-N
 |width=200
 |height=200

Molecule:100921: Difference between revisions

Latest revision as of 18:05, 16 December 2024

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