Molecule:100496: Difference between revisions

InChI	1S/3C11H7F2N.Ir/c312-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h31-7H;
InChI-Key	MOOGSZYNGDRAGN-UHFFFAOYSA-N
SMILES	C(F)1=CC(F)=C2C3=CC=CC=N3~[Ir](~C2=C1)1(~C2=CC(F)=CC(F)=C2C2N~1=CC=CC=2)1~C2C(C3N~1=CC=CC=3)=C(F)C=C(F)C=2

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Ir(dFppy)3
Trivialname	n/a
Exact mass	766.126893392
Molecular formula	C33H21F6IrN3
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 13:25, 26 November 2023

‎

Ir(dFppy)3

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

@@ Line 2: / Line 2: @@
 |abbrev=Ir(dFppy)3
 |moleculeKey=MOOGSZYNGDRAGN-UHFFFAOYSA-N
-|molOrRxn=-INDIGO-12202211112D
+|molOrRxn=
+  -INDIGO-07122210472D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 8: / Line 9: @@
 M  V30 COUNTS 43 51 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 3.78642 -2.68028 0.0 0
+M  V30 1 C 3.35388 -2.01258 0.0 0
-M  V30 2 C 5.14056 -2.59641 0.0 0
+M  V30 2 C 4.32383 -2.26158 0.0 0
-M  V30 3 C 4.39175 -2.33383 0.0 0
+M  V30 3 C 4.6303 -3.13022 0.0 0
-M  V30 4 C 5.39789 -3.41526 0.0 0
+M  V30 4 C 3.67187 -3.64634 0.0 0
-M  V30 5 C 3.76842 -3.42982 0.0 0
+M  V30 5 C 2.81616 -3.25377 0.0 0
-M  V30 6 C 4.4835 -3.8551 0.0 0
+M  V30 6 C 2.69473 -2.51947 0.0 0
-M  V30 7 C 3.73664 -5.01965 0.0 0
+M  V30 7 N 4.70247 -4.74547 0.0 0
-M  V30 8 N 5.35444 -4.97348 0.0 0
+M  V30 8 C 4.50703 -5.62547 0.0 0
-M  V30 9 C 4.43228 -4.54824 0.0 0
+M  V30 9 C 3.56066 -5.97075 0.0 0
-M  V30 10 C 5.10543 -5.79993 0.0 0
+M  V30 10 C 2.88786 -5.52592 0.0 0
-M  V30 11 C 3.73151 -5.76259 0.0 0
+M  V30 11 C 2.92203 -4.77931 0.0 0
-M  V30 12 C 4.36622 -6.08796 0.0 0
+M  V30 12 C 6.19609 -5.30705 0.0 0
-M  V30 13 C 7.2832 -0.940455 0.0 0
+M  V30 13 C 7.10483 -5.84556 0.0 0
-M  V30 14 C 8.61297 -0.965021 0.0 0
+M  V30 14 C 7.1601 -6.75677 0.0 0
-M  V30 15 C 7.92272 -0.573435 0.0 0
+M  V30 15 C 6.54711 -7.15591 0.0 0
-M  V30 16 C 8.61778 -1.82708 0.0 0
+M  V30 16 C 5.80722 -6.79558 0.0 0
-M  V30 17 C 7.11761 -1.75223 0.0 0
+M  V30 17 C 5.61049 -5.87429 0.0 0
-M  V30 18 N 7.71814 -2.34174 0.0 0
+M  V30 18 C 8.59015 -4.22681 0.0 0
-M  V30 19 C 9.29248 -2.2044 0.0 0
+M  V30 19 C 9.37931 -4.86415 0.0 0
-M  V30 20 C 10.7832 -2.21732 0.0 0
+M  V30 20 C 9.32023 -5.65455 0.0 0
-M  V30 21 C 10.1139 -1.82797 0.0 0
+M  V30 21 C 8.59783 -5.98423 0.0 0
-M  V30 22 C 10.7529 -2.9821 0.0 0
+M  V30 22 C 7.72436 -5.47622 0.0 0
-M  V30 23 C 9.17767 -3.18644 0.0 0
+M  V30 23 N 7.62662 -4.52158 0.0 0
-M  V30 24 C 10.0599 -3.48219 0.0 0
+M  V30 24 C 6.11105 -0.379787 0.0 0
-M  V30 25 C 7.08042 -6.4184 0.0 0
+M  V30 25 C 6.77119 -0.809596 0.0 0
-M  V30 26 C 8.52181 -6.35762 0.0 0
+M  V30 26 C 6.7652 -1.77253 0.0 0
-M  V30 27 C 7.66571 -5.87255 0.0 0
+M  V30 27 N 5.94395 -2.35061 0.0 0
-M  V30 28 C 8.55837 -7.19865 0.0 0
+M  V30 28 C 5.22334 -1.77336 0.0 0
-M  V30 29 C 7.2437 -7.22819 0.0 0
+M  V30 29 C 5.35867 -0.767492 0.0 0
-M  V30 30 C 7.88629 -7.59686 0.0 0
+M  V30 30 C 8.22897 -1.51964 0.0 0
-M  V30 31 N 8.9695 -5.08761 0.0 0
+M  V30 31 C 8.95456 -1.8394 0.0 0
-M  V30 32 C 10.4599 -5.2986 0.0 0
+M  V30 32 C 9.05239 -2.70074 0.0 0
-M  V30 33 C 9.78563 -4.80293 0.0 0
+M  V30 33 C 8.28788 -3.38387 0.0 0
-M  V30 34 C 10.4979 -6.05696 0.0 0
+M  V30 34 C 7.40988 -3.1222 0.0 0
-M  V30 35 C 9.06602 -6.07601 0.0 0
+M  V30 35 C 7.4134 -2.09729 0.0 0
-M  V30 36 C 9.83633 -6.43736 0.0 0
+M  V30 36 C 3.80457 -4.32548 0.0 0
-M  V30 37 F 2.73044 -3.85065 0.0 0
+M  V30 37 F 1.98956 -3.83629 0.0 0
-M  V30 38 F 4.16936 -1.18429 0.0 0
+M  V30 38 F 3.1543 -0.890091 0.0 0
-M  V30 39 F 10.3333 -0.706651 0.0 0
+M  V30 39 F 8.14503 -0.46972 0.0 0
-M  V30 40 F 11.8464 -3.41166 0.0 0
+M  V30 40 F 10.0756 -3.09587 0.0 0
-M  V30 41 F 6.43004 -7.92497 0.0 0
+M  V30 41 F 8.14709 -7.23392 0.0 0
-M  V30 42 F 9.53926 -7.8578 0.0 0
+M  V30 42 F 5.00116 -7.44328 0.0 0
-M  V30 43 Ir 7.32951 -4.1406 0.0 0
+M  V30 43 Ir 6.10541 -3.85065 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 3 1
+M  V30 1 1 1 2
-M  V30 2 2 4 2
+M  V30 2 2 2 3
-M  V30 3 1 1 5
+M  V30 3 1 3 4
-M  V30 4 1 2 3
+M  V30 4 2 4 5
-M  V30 5 2 5 6
+M  V30 5 1 5 6
-M  V30 6 1 6 4
+M  V30 6 2 6 1
-M  V30 7 2 9 7
+M  V30 7 2 7 8
-M  V30 8 2 10 8
+M  V30 8 1 8 9
-M  V30 9 1 7 11
+M  V30 9 2 9 10
-M  V30 10 1 8 9
+M  V30 10 1 10 11
-M  V30 11 2 11 12
+M  V30 11 1 12 13
-M  V30 12 1 12 10
+M  V30 12 2 13 14
-M  V30 13 2 15 13
+M  V30 13 1 14 15
-M  V30 14 2 16 14
+M  V30 14 2 15 16
-M  V30 15 1 13 17
+M  V30 15 1 16 17
-M  V30 16 1 14 15
+M  V30 16 2 17 12
-M  V30 17 2 17 18
+M  V30 17 1 18 19
-M  V30 18 1 18 16
+M  V30 18 2 19 20
-M  V30 19 2 21 19
+M  V30 19 1 20 21
-M  V30 20 2 22 20
+M  V30 20 2 21 22
-M  V30 21 1 19 23
+M  V30 21 1 22 23
-M  V30 22 1 20 21
+M  V30 22 2 23 18
-M  V30 23 2 23 24
+M  V30 23 1 24 25
-M  V30 24 1 24 22
+M  V30 24 2 25 26
-M  V30 25 2 27 25
+M  V30 25 1 26 27
-M  V30 26 2 28 26
+M  V30 26 2 27 28
-M  V30 27 1 25 29
+M  V30 27 1 28 29
-M  V30 28 1 26 27
+M  V30 28 2 29 24
-M  V30 29 2 29 30
+M  V30 29 1 30 31
-M  V30 30 1 30 28
+M  V30 30 2 31 32
-M  V30 31 1 33 31
+M  V30 31 1 32 33
-M  V30 32 1 34 32
+M  V30 32 2 33 34
-M  V30 33 2 31 35
+M  V30 33 1 34 35
-M  V30 34 2 32 33
+M  V30 34 2 35 30
-M  V30 35 1 35 36
+M  V30 35 1 36 7
-M  V30 36 2 36 34
+M  V30 36 2 11 36
-M  V30 37 1 6 9
+M  V30 37 1 4 36
-M  V30 38 1 26 35
+M  V30 38 1 13 22
-M  V30 39 1 16 19
+M  V30 39 1 35 26
 M  V30 40 1 5 37
-M  V30 41 1 3 38
+M  V30 41 1 1 38
-M  V30 42 1 21 39
+M  V30 42 1 30 39
-M  V30 43 1 22 40
+M  V30 43 1 32 40
-M  V30 44 1 29 41
+M  V30 44 1 14 41
-M  V30 45 1 28 42
+M  V30 45 1 16 42
-M  V30 46 8 4 43
+M  V30 46 8 43 27
-M  V30 47 8 8 43
+M  V30 47 8 34 43
-M  V30 48 8 27 43
+M  V30 48 8 43 23
-M  V30 49 8 31 43
+M  V30 49 8 43 12
-M  V30 50 8 23 43
+M  V30 50 8 43 7
-M  V30 51 8 18 43
+M  V30 51 8 43 3
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C(F)=C2C3N(~[Ir]4(~N5C(C6C~4=CC(F)=CC=6F)=CC=CC=5)4(~N5=C(C6C~4=CC(F)=CC=6F)C=CC=C5)~C2=CC=1F)=CC=CC=3
+|smiles=C(F)1=CC(F)=C2C3=CC=CC=N3~[Ir](~C2=C1)1(~C2=CC(F)=CC(F)=C2C2N~1=CC=CC=2)1~C2C(C3N~1=CC=CC=3)=C(F)C=C(F)C=2
 |inchi=1S/3C11H7F2N.Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3*1-7H;
 |inchikey=MOOGSZYNGDRAGN-UHFFFAOYSA-N
 |width=300px
-|height=MOOGSZYNGDRAGN-UHFFFAOYSA-N
+|height=200px
 |float=none
+|molecularMass=766.126893392
+|molecularFormula=C<sub>33</sub>H<sub>21</sub>F<sub>6</sub>IrN<sub>3</sub>
+|trivialname=
+|synonyms=
+|hasVendors=
+|parent=
 }}

Molecule:100496: Difference between revisions

Latest revision as of 13:25, 26 November 2023

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