Molecule:100502: Difference between revisions
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molecule
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(auto-generated) Tag: Reverted |
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|moleculeKey=RWJRRORQCOMZIK-UHFFFAOYSA-M | |moleculeKey=RWJRRORQCOMZIK-UHFFFAOYSA-M | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-01102413022D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
| Line 9: | Line 9: | ||
M V30 COUNTS 20 22 0 0 0 | M V30 COUNTS 20 22 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 Re 0.30604 -0.00717888 0.0 0 | M V30 1 Re 0.30604 -0.00717888 0.0 0 CHG=1 | ||
M V30 2 C -2.34979 -1.7255 0.0 0 | M V30 2 C -2.34979 -1.7255 0.0 0 | ||
M V30 3 C -1.60196 -2.15112 0.0 0 | M V30 3 C -1.60196 -2.15112 0.0 0 | ||
| Line 22: | Line 22: | ||
M V30 12 C -2.37106 1.71629 0.0 0 | M V30 12 C -2.37106 1.71629 0.0 0 | ||
M V30 13 C -2.36574 0.855842 0.0 0 | M V30 13 C -2.36574 0.855842 0.0 0 | ||
M V30 14 Br 0.30604 1.31389 0.0 0 | M V30 14 Br 0.30604 1.31389 0.0 0 CHG=-1 | ||
M V30 15 C 0.30604 -1.00718 0.0 0 CHG=-1 | M V30 15 C 0.30604 -1.00718 0.0 0 CHG=-1 | ||
M V30 16 C 1.16315 0.674928 0.0 0 CHG=-1 | M V30 16 C 1.16315 0.674928 0.0 0 CHG=-1 | ||
| Line 44: | Line 44: | ||
M V30 12 2 12 13 | M V30 12 2 12 13 | ||
M V30 13 1 13 8 | M V30 13 1 13 8 | ||
M V30 14 | M V30 14 10 1 9 | ||
M V30 15 | M V30 15 10 5 1 | ||
M V30 16 | M V30 16 10 1 14 | ||
M V30 17 10 1 15 | M V30 17 10 1 15 | ||
M V30 18 10 1 16 | M V30 18 10 1 16 | ||
| Line 56: | Line 56: | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=[Re]([C-]#[O+])([C-]#[O+])([C-]#[O+])(Br) | |||
|smiles=[Re+]([C-]#[O+])([C-]#[O+])([C-]#[O+])([Br-])1N2C(C3C=CC=CN=31)=CC=CC=2 | |||
|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=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 | |inchikey=RWJRRORQCOMZIK-UHFFFAOYSA-M | ||
Revision as of 13:03, 10 January 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | Ru(bpy)(CO)3(Br) |
| Trivialname | n/a |
| Exact mass | 505.927582316 |
| Molecular formula | C13H8BrN2O3Re |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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