|
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| Line 2: |
Line 2: |
| |trivialname= | | |trivialname= |
| |abbrev= | | |abbrev= |
| |molecularFormula=C<sub>30</sub>H<sub>24</sub>FeN<sub>10</sub>S<sub>2</sub> | | |molecularFormula= |
| |molecularMass=644.097620268 | | |molecularMass= |
| |synonyms= | | |synonyms= |
| |hasVendors= | | |hasVendors= |
| |moleculeKey=ZCGUPOIZKSBSCM-UHFFFAOYSA-N | | |moleculeKey=ZCGUPOIZKSBSCM-UHFFFAOYSA-N |
| |molOrRxn= | | |molOrRxn= |
| -INDIGO-05142413582D
| | |smiles= |
| | | |inchi= |
| 0 0 0 0 0 0 0 0 0 0 0 V3000
| |
| M V30 BEGIN CTAB
| |
| M V30 COUNTS 43 50 0 0 0
| |
| M V30 BEGIN ATOM
| |
| M V30 1 C 7.33485 -6.22507 0.0 0
| |
| M V30 2 C 9.06515 -6.22459 0.0 0
| |
| M V30 3 N 8.20164 -5.72497 0.0 0
| |
| M V30 4 C 9.06515 -7.22553 0.0 0
| |
| M V30 5 C 7.33485 -7.23002 0.0 0
| |
| M V30 6 C 8.20382 -7.72503 0.0 0
| |
| M V30 7 C 6.4689 -5.72495 0.0 0
| |
| M V30 8 C 9.93141 -5.72499 0.0 0
| |
| M V30 9 N 6.21008 -4.75902 0.0 0
| |
| M V30 10 C 5.27652 -4.40064 0.0 0
| |
| M V30 11 C 5.32883 -3.40199 0.0 0
| |
| M V30 12 N 6.29474 -3.14317 0.0 0
| |
| M V30 13 N 6.83937 -3.98188 0.0 0
| |
| M V30 14 C 4.55167 -2.77268 0.0 0
| |
| M V30 15 C 2.8799 -2.32643 0.0 0
| |
| M V30 16 C 3.58516 -3.03205 0.0 0
| |
| M V30 17 C 3.13832 -1.35942 0.0 0
| |
| M V30 18 C 4.81112 -1.8018 0.0 0
| |
| M V30 19 C 4.09941 -1.09923 0.0 0
| |
| M V30 20 N 10.2814 -4.78397 0.0 0
| |
| M V30 21 N 9.8747 -3.87043 0.0 0
| |
| M V30 22 N 10.6178 -3.20126 0.0 0
| |
| M V30 23 C 11.4839 -3.70125 0.0 0
| |
| M V30 24 C 11.2759 -4.67942 0.0 0
| |
| M V30 25 C 12.3974 -3.29453 0.0 0
| |
| M V30 26 C 13.2611 -1.79522 0.0 0
| |
| M V30 27 C 12.397 -2.29382 0.0 0
| |
| M V30 28 C 14.1283 -2.29511 0.0 0
| |
| M V30 29 C 13.2681 -3.79642 0.0 0
| |
| M V30 30 C 14.1309 -3.2908 0.0 0
| |
| M V30 31 Fe 8.2 -4.325 0.0 0
| |
| M V30 32 C 7.40985 -0.800074 0.0 0
| |
| M V30 33 C 9.14015 -0.799589 0.0 0
| |
| M V30 34 C 8.27664 -0.299967 0.0 0
| |
| M V30 35 C 9.14015 -1.80053 0.0 0
| |
| M V30 36 C 7.40985 -1.80502 0.0 0
| |
| M V30 37 N 8.27882 -2.30003 0.0 0
| |
| M V30 38 N 6.85 -2.15 0.0 0
| |
| M V30 39 C 6.425 -1.3 0.0 0
| |
| M V30 40 S 6.1 -0.575 0.0 0
| |
| M V30 41 N 10.1574 -6.87235 0.0 0
| |
| M V30 42 C 10.8802 -7.68736 0.0 0
| |
| M V30 43 S 11.4551 -8.39365 0.0 0
| |
| M V30 END ATOM
| |
| M V30 BEGIN BOND
| |
| M V30 1 2 3 1
| |
| M V30 2 2 4 2
| |
| M V30 3 1 1 5
| |
| M V30 4 1 2 3
| |
| M V30 5 2 5 6
| |
| M V30 6 1 6 4
| |
| M V30 7 1 1 7
| |
| M V30 8 1 2 8
| |
| M V30 9 1 7 9
| |
| M V30 10 1 9 10
| |
| M V30 11 2 10 11
| |
| M V30 12 1 11 12
| |
| M V30 13 2 12 13
| |
| M V30 14 1 13 9
| |
| M V30 15 1 11 14
| |
| M V30 16 2 16 14
| |
| M V30 17 2 17 15
| |
| M V30 18 1 14 18
| |
| M V30 19 1 15 16
| |
| M V30 20 2 18 19
| |
| M V30 21 1 19 17
| |
| M V30 22 1 8 20
| |
| M V30 23 1 20 21
| |
| M V30 24 2 21 22
| |
| M V30 25 1 22 23
| |
| M V30 26 2 23 24
| |
| M V30 27 1 24 20
| |
| M V30 28 1 23 25
| |
| M V30 29 2 27 25
| |
| M V30 30 2 28 26
| |
| M V30 31 1 25 29
| |
| M V30 32 1 26 27
| |
| M V30 33 2 29 30
| |
| M V30 34 1 30 28
| |
| M V30 35 8 13 31
| |
| M V30 36 8 31 21
| |
| M V30 37 8 31 3
| |
| M V30 38 2 34 32
| |
| M V30 39 2 35 33
| |
| M V30 40 1 32 36
| |
| M V30 41 1 33 34
| |
| M V30 42 2 36 37
| |
| M V30 43 1 37 35
| |
| M V30 44 8 31 37
| |
| M V30 45 2 39 40
| |
| M V30 46 2 38 39
| |
| M V30 47 1 38 31
| |
| M V30 48 2 42 43
| |
| M V30 49 2 41 42
| |
| M V30 50 1 41 31
| |
| M V30 END BOND
| |
| M V30 END CTAB
| |
| M END
| |
| |smiles=C12CN3N(~[Fe](N=C=S)(N=C=S)(~N4C=CC=CC=4)4~N=1C(CN1C=C(C5C=CC=CC=5)N=N1~4)=CC=C2)=NC(C1C=CC=CC=1)=C3 | |
| |inchi=1S/C23H19N7.C5H5N.2CNS.Fe/c1-3-8-18(9-4-1)22-16-29(27-25-22)14-20-12-7-13-21(24-20)15-30-17-23(26-28-30)19-10-5-2-6-11-19;1-2-4-6-5-3-1;2*2-1-3;/h1-13,16-17H,14-15H2;1-5H;;;/q;;2*-1;+2 | |
| |inchikey=ZCGUPOIZKSBSCM-UHFFFAOYSA-N | | |inchikey=ZCGUPOIZKSBSCM-UHFFFAOYSA-N |
| |width=300px | | |width=300px |
molecule
