Molecule:100900: Difference between revisions
From ChemWiki
molecule
(auto-generated) |
(auto-generated) |
||
| Line 6: | Line 6: | ||
|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=SPJIQECRBVFJHS-UHFFFAOYSA-J | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02282410322D | ||
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 66 72 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 6.27689 -5.51145 0.0 0 | M V30 1 N 6.27689 -5.51145 0.0 0 | ||
M V30 2 C 5.81154 -6.31746 0.0 0 | M V30 2 C 5.81154 -6.31746 0.0 0 | ||
M V30 3 C 6.27689 -7.12347 0.0 0 | M V30 3 C 6.27689 -7.12347 0.0 0 | ||
| Line 25: | Line 25: | ||
M V30 10 C 6.3466 -6.28749 0.0 0 | M V30 10 C 6.3466 -6.28749 0.0 0 | ||
M V30 11 S 7.013 -5.91521 0.0 0 | M V30 11 S 7.013 -5.91521 0.0 0 | ||
M V30 12 N 12.4417 -5.46492 0.0 0 | M V30 12 N 12.4417 -5.46492 0.0 0 | ||
M V30 13 C 12.8679 -6.37217 0.0 0 | M V30 13 C 12.8679 -6.37217 0.0 0 | ||
M V30 14 C 12.4184 -7.04675 0.0 0 | M V30 14 C 12.4184 -7.04675 0.0 0 | ||
| Line 60: | Line 60: | ||
M V30 45 C 10.8746 -6.4185 0.0 0 | M V30 45 C 10.8746 -6.4185 0.0 0 | ||
M V30 46 C 10.965 -8.21536 0.0 0 | M V30 46 C 10.965 -8.21536 0.0 0 | ||
M V30 47 Cl 14.425 -2.9 0.0 0 | |||
M V30 48 O 14.425 -1.9 0.0 0 | |||
M V30 49 O 13.425 -2.9 0.0 0 | |||
M V30 50 O 15.425 -2.9 0.0 0 CHG=-1 | |||
M V30 51 O 14.425 -3.9 0.0 0 | |||
M V30 52 Cl 14.375 -8.95 0.0 0 | |||
M V30 53 O 14.375 -7.95 0.0 0 | |||
M V30 54 O 13.375 -8.95 0.0 0 | |||
M V30 55 O 15.375 -8.95 0.0 0 CHG=-1 | |||
M V30 56 O 14.375 -9.95 0.0 0 | |||
M V30 57 Cl 4.925 -8.775 0.0 0 | |||
M V30 58 O 4.925 -7.775 0.0 0 | |||
M V30 59 O 3.925 -8.775 0.0 0 | |||
M V30 60 O 5.925 -8.775 0.0 0 CHG=-1 | |||
M V30 61 O 4.925 -9.775 0.0 0 | |||
M V30 62 Cl 4.975 -2.675 0.0 0 | |||
M V30 63 O 4.975 -1.675 0.0 0 | |||
M V30 64 O 3.975 -2.675 0.0 0 | |||
M V30 65 O 5.975 -2.675 0.0 0 CHG=-1 | |||
M V30 66 O 4.975 -3.675 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 118: | Line 138: | ||
M V30 55 1 33 46 | M V30 55 1 33 46 | ||
M V30 56 1 46 15 | M V30 56 1 46 15 | ||
M V30 57 2 47 48 | |||
M V30 58 2 47 49 | |||
M V30 59 1 47 50 | |||
M V30 60 2 47 51 | |||
M V30 61 2 52 53 | |||
M V30 62 2 52 54 | |||
M V30 63 1 52 55 | |||
M V30 64 2 52 56 | |||
M V30 65 2 57 58 | |||
M V30 66 2 57 59 | |||
M V30 67 1 57 60 | |||
M V30 68 2 57 61 | |||
M V30 69 2 62 63 | |||
M V30 70 2 62 64 | |||
M V30 71 1 62 65 | |||
M V30 72 2 62 66 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Co+2]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5 | |smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Co+2]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O | ||
|inchi=1S/C36H51N5S3.2Co/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;;/h1-9,22-24,37-39H,10-21,25-30H2;;/q;2*+2 | |inchi=1S/C36H51N5S3.4ClHO4.2Co/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;4*2-1(3,4)5;;/h1-9,22-24,37-39H,10-21,25-30H2;4*(H,2,3,4,5);;/q;;;;;2*+2/p-4 | ||
|inchikey= | |inchikey=SPJIQECRBVFJHS-UHFFFAOYSA-J | ||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 10:33, 28 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 767.19485531236 |
| Molecular formula | C36H51Co2N5S3+4 |
| 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
publication
investigation
