Molecule:100875: Difference between revisions
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{{Molecule | {{Molecule | ||
|abbrev=[Mn(dtBubpy)(CO)3(MeCN)][PF6] | |abbrev=[Mn(dtBubpy)(CO)3(MeCN)][PF6] | ||
|trivialname= | |||
|molecularFormula=C<sub>23</sub>H<sub>27</sub>F<sub>6</sub>MnN<sub>3</sub>O<sub>3</sub>P | |||
|molecularMass=593.107467774 | |||
|synonyms= | |||
|hasVendors= | |||
|moleculeKey=OMERWMHUIAGAOR-UHFFFAOYSA-N | |||
|molOrRxn= | |||
-INDIGO-02192415212D | |||
0 0 0 0 0 0 0 0 0 0 0 V3000 | |||
M V30 BEGIN CTAB | |||
M V30 COUNTS 37 38 0 0 0 | |||
M V30 BEGIN ATOM | |||
M V30 1 F 11.8253 -4.67831 0.0 0 | |||
M V30 2 P 12.6827 -4.19071 0.0 0 CHG=-1 VAL=6 | |||
M V30 3 F 12.6945 -5.18061 0.0 0 | |||
M V30 4 F 13.5447 -4.67885 0.0 0 | |||
M V30 5 F 12.6888 -3.2002 0.0 0 | |||
M V30 6 F 13.541 -3.69224 0.0 0 | |||
M V30 7 F 11.8296 -3.68535 0.0 0 | |||
M V30 8 C 5.27521 -4.13902 0.0 0 | |||
M V30 9 C 6.98617 -4.13854 0.0 0 | |||
M V30 10 C 6.13231 -3.64451 0.0 0 | |||
M V30 11 N 6.98617 -5.12829 0.0 0 | |||
M V30 12 C 5.27521 -5.13273 0.0 0 | |||
M V30 13 C 6.13447 -5.62221 0.0 0 | |||
M V30 14 C 6.13447 -6.61103 0.0 0 | |||
M V30 15 C 6.99136 -8.09195 0.0 0 | |||
M V30 16 N 6.99162 -7.10547 0.0 0 | |||
M V30 17 C 6.13453 -8.5874 0.0 0 | |||
M V30 18 C 5.27422 -7.10846 0.0 0 | |||
M V30 19 C 5.28061 -8.09733 0.0 0 | |||
M V30 20 C 4.41886 -3.64461 0.0 0 | |||
M V30 21 C 3.56252 -3.1502 0.0 0 | |||
M V30 22 C 4.42427 -8.59174 0.0 0 | |||
M V30 23 C 3.56792 -9.08615 0.0 0 | |||
M V30 24 Mn 8.13836 -6.06687 0.0 0 CHG=1 | |||
M V30 25 N 8.13836 -5.07805 0.0 0 | |||
M V30 26 C 8.9947 -5.57246 0.0 0 CHG=-1 | |||
M V30 27 C 8.9947 -6.56128 0.0 0 CHG=-1 | |||
M V30 28 C 8.39429 -7.02199 0.0 0 CHG=-1 | |||
M V30 29 C 8.13836 -4.08923 0.0 0 | |||
M V30 30 C 8.13836 -3.10041 0.0 0 | |||
M V30 31 O 9.85105 -5.07805 0.0 0 CHG=1 | |||
M V30 32 O 9.85105 -7.05569 0.0 0 CHG=1 | |||
M V30 33 O 8.65021 -7.97712 0.0 0 CHG=1 | |||
M V30 34 C 4.41886 -2.64461 0.0 0 | |||
M V30 35 C 3.55284 -4.14461 0.0 0 | |||
M V30 36 C 4.42427 -9.59174 0.0 0 | |||
M V30 37 C 3.55825 -8.09174 0.0 0 | |||
M V30 END ATOM | |||
M V30 BEGIN BOND | |||
M V30 1 1 1 2 | |||
M V30 2 1 2 3 | |||
M V30 3 1 2 4 | |||
M V30 4 1 2 5 | |||
M V30 5 1 2 6 | |||
M V30 6 1 2 7 | |||
M V30 7 2 10 8 | |||
M V30 8 2 11 9 | |||
M V30 9 1 8 12 | |||
M V30 10 1 9 10 | |||
M V30 11 2 12 13 | |||
M V30 12 1 13 11 | |||
M V30 13 1 13 14 | |||
M V30 14 2 16 14 | |||
M V30 15 2 17 15 | |||
M V30 16 1 14 18 | |||
M V30 17 1 15 16 | |||
M V30 18 2 18 19 | |||
M V30 19 1 19 17 | |||
M V30 20 1 8 20 | |||
M V30 21 1 20 21 | |||
M V30 22 1 19 22 | |||
M V30 23 1 22 23 | |||
M V30 24 10 11 24 | |||
M V30 25 10 16 24 | |||
M V30 26 10 24 25 | |||
M V30 27 10 24 26 | |||
M V30 28 10 24 27 | |||
M V30 29 10 24 28 | |||
M V30 30 3 25 29 | |||
M V30 31 1 29 30 | |||
M V30 32 3 26 31 | |||
M V30 33 3 27 32 | |||
M V30 34 3 28 33 | |||
M V30 35 1 20 34 | |||
M V30 36 1 20 35 | |||
M V30 37 1 22 36 | |||
M V30 38 1 22 37 | |||
M V30 END BOND | |||
M V30 END CTAB | |||
M END | |||
|smiles=C(C(C)(C)C)1C=C2C3C=C(C(C)(C)C)C=CN=3[Mn+]([C-]#[O+])([C-]#[O+])([C-]#[O+])(N#CC)N2=CC=1.F[P-](F)(F)(F)(F)F | |||
|inchi=1S/C18H24N2.C2H3N.3CO.F6P.Mn/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-3;3*1-2;1-7(2,3,4,5)6;/h7-12H,1-6H3;1H3;;;;;/q;;;;;-1;+1 | |||
|inchikey=OMERWMHUIAGAOR-UHFFFAOYSA-N | |||
|width=200 | |||
|height=200 | |||
|float=none | |||
|parent= | |||
}} | }} | ||
Latest revision as of 20:18, 26 April 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | [Mn(dtBubpy)(CO)3(MeCN)][PF6] |
| Trivialname | n/a |
| Exact mass | 593.107467774 |
| Molecular formula | C23H27F6MnN3O3P |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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