Molecule:100776: Difference between revisions
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molecule
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(auto-generated) Tag: Manual revert |
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|moleculeKey=PWANXUIOGIXQEQ-UHFFFAOYSA-J | |moleculeKey=PWANXUIOGIXQEQ-UHFFFAOYSA-J | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-07262317532D | ||
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 66: | Line 66: | ||
M V30 51 O 15.242 -3.4 0.0 0 | M V30 51 O 15.242 -3.4 0.0 0 | ||
M V30 52 O 16.108 -2.9 0.0 0 CHG=-1 | M V30 52 O 16.108 -2.9 0.0 0 CHG=-1 | ||
M V30 53 Cl 16.05 -5. | M V30 53 Cl 16.05 -5.25 0.0 0 | ||
M V30 54 O 16.916 - | M V30 54 O 16.916 -4.75 0.0 0 | ||
M V30 55 O 15.184 - | M V30 55 O 15.184 -4.75 0.0 0 | ||
M V30 56 O 16.05 -6. | M V30 56 O 16.05 -6.25 0.0 0 | ||
M V30 57 O 16.916 - | M V30 57 O 16.916 -5.75 0.0 0 CHG=-1 | ||
M V30 58 Cl 15. | M V30 58 Cl 15.525 -7.875 0.0 0 | ||
M V30 59 O 16. | M V30 59 O 16.391 -7.375 0.0 0 | ||
M V30 60 O 14. | M V30 60 O 14.659 -7.375 0.0 0 | ||
M V30 61 O 15. | M V30 61 O 15.525 -8.875 0.0 0 | ||
M V30 62 O 16. | M V30 62 O 16.391 -8.375 0.0 0 CHG=-1 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 150: | Line 150: | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=[Co+](O)123N4CC5=CC(CN6[Co+2]78N9CCN7(CC6)CCN8CC6C=CC=C(C=6)CN1CCN2(CCN3CC1C=C(C9)C=CC=1)CC4)=CC=C5.Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O | |smiles=[Co+](O)123N4CC5=CC(CN6[Co+2]78N9CCN7(CC6)CCN8CC6C=CC=C(C=6)CN1CCN2(CCN3CC1C=C(C9)C=CC=1)CC4)=CC=C5.Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O | ||
|inchi=1S/C36H54N8.3ClHO4.2Co.H2O/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;3*2-1(3,4)5;;;/h1-9,22-24,37-42H,10-21,25-30H2;3*(H,2,3,4,5);;;1H2/q;;;;2*+2;/p-4 | |inchi=1S/C36H54N8.3ClHO4.2Co.H2O/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;3*2-1(3,4)5;;;/h1-9,22-24,37-42H,10-21,25-30H2;3*(H,2,3,4,5);;;1H2/q;;;;2*+2;/p-4 | ||
Latest revision as of 15:26, 17 May 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 1030.16180686 |
| Molecular formula | C36H55Cl3Co2N8O13 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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