Molecule:100693: Difference between revisions
From ChemWiki
molecule
(auto-generated) |
(auto-generated) Tag: Manual revert |
||
| (6 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{Molecule | {{Molecule | ||
|abbrev=Mn(phdk)(CO)3(MeCN) | |abbrev=Mn(phdk)(CO)3(MeCN) | ||
|moleculeKey= | |moleculeKey=JWEFEWAAUDGGIH-UHFFFAOYSA-N | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-01102415522D | ||
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 33 35 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 C 8.22511 -3.34193 0.0 0 | M V30 1 C 8.22511 -3.34193 0.0 0 | ||
| Line 27: | Line 27: | ||
M V30 17 Mn 8.75 -4.975 0.0 0 CHG=1 | M V30 17 Mn 8.75 -4.975 0.0 0 CHG=1 | ||
M V30 18 N 10.8 -4.975 0.0 0 | M V30 18 N 10.8 -4.975 0.0 0 | ||
M V30 19 C 7.76789 -5.55711 0.0 0 | M V30 19 C 7.76789 -5.55711 0.0 0 CHG=-1 | ||
M V30 20 C 9.78211 -5.53211 0.0 0 | M V30 20 C 9.78211 -5.53211 0.0 0 CHG=-1 | ||
M V30 21 C 8.75 -5.975 0.0 0 | M V30 21 C 8.75 -5.975 0.0 0 CHG=-1 | ||
M V30 22 O 6.90187 -6.05711 0.0 0 | M V30 22 O 6.90187 -6.05711 0.0 0 CHG=1 | ||
M V30 23 O 8.75 -6.975 0.0 0 | M V30 23 O 8.75 -6.975 0.0 0 CHG=1 | ||
M V30 24 O 10.6481 -6.03211 0.0 0 | M V30 24 O 10.6481 -6.03211 0.0 0 CHG=1 | ||
M V30 25 C 11.5909 -4.96618 0.0 0 | M V30 25 C 11.5909 -4.96618 0.0 0 | ||
M V30 26 C 12.3319 -4.95736 0.0 0 | M V30 26 C 12.3319 -4.95736 0.0 0 | ||
M V30 27 F 12.617 -2.25 0.0 0 | |||
M V30 28 P 13.483 -1.75 0.0 0 CHG=-1 | |||
M V30 29 F 14.349 -2.25 0.0 0 | |||
M V30 30 F 13.483 -0.75 0.0 0 | |||
M V30 31 F 14.349 -1.25 0.0 0 | |||
M V30 32 F 12.617 -1.25 0.0 0 | |||
M V30 33 F 13.483 -2.75 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 66: | Line 73: | ||
M V30 28 3 18 25 | M V30 28 3 18 25 | ||
M V30 29 1 25 26 | M V30 29 1 25 26 | ||
M V30 30 1 27 28 | |||
M V30 31 1 28 29 | |||
M V30 32 1 28 30 | |||
M V30 33 1 28 31 | |||
M V30 34 1 28 32 | |||
M V30 35 1 28 33 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=C12N3[Mn+](C#O)(C#O)(C#O)(N#CC)N4=CC=CC(C(=O)C(=O)C=1C=CC=3)=C24 | |smiles=C12N3[Mn+]([C-]#[O+])([C-]#[O+])([C-]#[O+])(N#CC)N4=CC=CC(C(=O)C(=O)C=1C=CC=3)=C24.F[P-](F)(F)(F)(F)F | ||
|inchi=1S/C12H6N2O2.C2H3N. | |inchi=1S/C12H6N2O2.C2H3N.3CO.F6P.Mn/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;1-2-3;3*1-2;1-7(2,3,4,5)6;/h1-6H;1H3;;;;;/q;;;;;-1;+1 | ||
|inchikey= | |inchikey=JWEFEWAAUDGGIH-UHFFFAOYSA-N | ||
|width= | |width=200 | ||
|height= | |height=200 | ||
|float=none | |float=none | ||
|molecularMass= | |molecularMass=534.956446438 | ||
|molecularFormula=C<sub>17</sub>H<sub> | |molecularFormula=C<sub>17</sub>H<sub>9</sub>F<sub>6</sub>MnN<sub>3</sub>O<sub>5</sub>P | ||
|trivialname= | |trivialname= | ||
|synonyms= | |synonyms= | ||
Latest revision as of 13:49, 23 May 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | Mn(phdk)(CO)3(MeCN) |
| Trivialname | n/a |
| Exact mass | 534.956446438 |
| Molecular formula | C17H9F6MnN3O5P |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
Click here to copy MOL-file.
Click here to show SMILES and InChI.
Molecule is used on following pages
topic
publication
investigation
