Molecule:100942: Difference between revisions
From ChemWiki
molecule
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|trivialname= | |trivialname= | ||
|abbrev= | |abbrev= | ||
|molecularFormula=C<sub>46</sub>H<sub>38</sub>FeN<sub>14</sub> | |molecularFormula=C<sub>46</sub>H<sub>38</sub>Cl<sub>2</sub>FeN<sub>14</sub>O<sub>8</sub> | ||
|molecularMass= | |molecularMass=1040.172347036 | ||
|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=MDOYJUSGWSBHCN-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-01102515082D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS | M V30 COUNTS 71 82 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 Fe 8.525 -6.2 0.0 0 | M V30 1 Fe 8.525 -6.2 0.0 0 CHG=2 | ||
M V30 2 C 8.52537 -0.950795 0.0 0 | M V30 2 C 8.52537 -0.950795 0.0 0 | ||
M V30 3 C 9.39094 -2.44904 0.0 0 | M V30 3 C 9.39094 -2.44904 0.0 0 | ||
| Line 75: | Line 75: | ||
M V30 60 C 14.0517 -8.40364 0.0 0 | M V30 60 C 14.0517 -8.40364 0.0 0 | ||
M V30 61 C 15.016 -8.13856 0.0 0 | M V30 61 C 15.016 -8.13856 0.0 0 | ||
M V30 62 Cl 15.9 -2.475 0.0 0 | |||
M V30 63 O 15.9 -1.475 0.0 0 | |||
M V30 64 O 14.9341 -2.73382 0.0 0 | |||
M V30 65 O 16.6934 -3.08376 0.0 0 | |||
M V30 66 O 16.7969 -2.03271 0.0 0 CHG=-1 | |||
M V30 67 Cl 16.8845 -4.79562 0.0 0 | |||
M V30 68 O 16.8845 -3.79562 0.0 0 | |||
M V30 69 O 15.9186 -5.05444 0.0 0 | |||
M V30 70 O 17.6779 -5.40438 0.0 0 | |||
M V30 71 O 17.7814 -4.35333 0.0 0 CHG=-1 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 151: | Line 161: | ||
M V30 73 8 1 46 | M V30 73 8 1 46 | ||
M V30 74 8 1 15 | M V30 74 8 1 15 | ||
M V30 75 2 62 63 | |||
M V30 76 2 62 64 | |||
M V30 77 2 62 65 | |||
M V30 78 1 62 66 | |||
M V30 79 2 67 68 | |||
M V30 80 2 67 69 | |||
M V30 81 2 67 70 | |||
M V30 82 1 67 71 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=[Fe]12(~N3N(C=C(C4C=CC=CC=4)N=3)CC3C=CC=C(CN4C=C(C5C=CC=CC=5)N=N4~1)N=3~2)12~N3=NC(C4C=CC=CC=4)=CN3CC3N~1=C(CN1N~2=NC(C2C=CC=CC=2)=C1)C=CC=3 | |smiles=[Fe+2]12(~N3N(C=C(C4C=CC=CC=4)N=3)CC3C=CC=C(CN4C=C(C5C=CC=CC=5)N=N4~1)N=3~2)12~N3=NC(C4C=CC=CC=4)=CN3CC3N~1=C(CN1N~2=NC(C2C=CC=CC=2)=C1)C=CC=3.Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O | ||
|inchi=1S/2C23H19N7.Fe/c2*1-3-8-18(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;/h2*1-13,16-17H,14-15H2; | |inchi=1S/2C23H19N7.2ClHO4.Fe/c2*1-3-8-18(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;2*2-1(3,4)5;/h2*1-13,16-17H,14-15H2;2*(H,2,3,4,5);/q;;;;+2/p-2 | ||
|inchikey= | |inchikey=MDOYJUSGWSBHCN-UHFFFAOYSA-L | ||
|width= | |width=200 | ||
|height= | |height=200 | ||
|float=none | |float=none | ||
|parent= | |parent= | ||
}} | }} | ||
Revision as of 15:09, 10 January 2025
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 1040.172347036 |
| Molecular formula | C46H38Cl2FeN14O8 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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Molecule is used on following pages
publication
investigation
Molecule roles
| Investigation type | Catalyst |
|---|---|
| Photocatalytic CO2 conversion experiments |
|
| Cyclic Voltammetry experiments |  |
| Absorption Emission Spectroscopy experiments | |
