Molecule:100799: Difference between revisions
From ChemWiki
molecule
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|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=YYUMPZQZVFYISY-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02282410352D | ||
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 61 68 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 6.00187 -5.51144 0.0 0 | M V30 1 N 6.00187 -5.51144 0.0 0 | ||
M V30 2 C 5.53652 -6.31745 0.0 0 | M V30 2 C 5.53652 -6.31745 0.0 0 | ||
M V30 3 C 6.00187 -7.12346 0.0 0 | M V30 3 C 6.00187 -7.12346 0.0 0 | ||
| Line 25: | Line 25: | ||
M V30 10 C 6.07158 -6.28748 0.0 0 | M V30 10 C 6.07158 -6.28748 0.0 0 | ||
M V30 11 S 6.73798 -5.9152 0.0 0 | M V30 11 S 6.73798 -5.9152 0.0 0 | ||
M V30 12 N 12.1667 -5.46491 0.0 0 | M V30 12 N 12.1667 -5.46491 0.0 0 | ||
M V30 13 C 12.5929 -6.37216 0.0 0 | M V30 13 C 12.5929 -6.37216 0.0 0 | ||
M V30 14 C 12.1434 -7.04674 0.0 0 | M V30 14 C 12.1434 -7.04674 0.0 0 | ||
| Line 60: | Line 60: | ||
M V30 45 C 10.5996 -6.41849 0.0 0 | M V30 45 C 10.5996 -6.41849 0.0 0 | ||
M V30 46 C 10.69 -8.21535 0.0 0 | M V30 46 C 10.69 -8.21535 0.0 0 | ||
M V30 47 Cl 13.95 -2.275 0.0 0 | |||
M V30 48 O 13.95 -1.275 0.0 0 | |||
M V30 49 O 12.95 -2.275 0.0 0 | |||
M V30 50 O 14.95 -2.275 0.0 0 CHG=-1 | |||
M V30 51 O 13.95 -3.275 0.0 0 | |||
M V30 52 Cl 13.875 -8.75 0.0 0 | |||
M V30 53 O 13.875 -7.75 0.0 0 | |||
M V30 54 O 12.875 -8.75 0.0 0 | |||
M V30 55 O 14.875 -8.75 0.0 0 CHG=-1 | |||
M V30 56 O 13.875 -9.75 0.0 0 | |||
M V30 57 B 4.225 -2.15 0.0 0 CHG=-1 | |||
M V30 58 F 5.225 -2.15 0.0 0 | |||
M V30 59 F 3.225 -2.15 0.0 0 | |||
M V30 60 F 4.225 -1.15 0.0 0 | |||
M V30 61 F 4.225 -3.15 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 118: | Line 133: | ||
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 1 57 58 | |||
M V30 66 1 57 59 | |||
M V30 67 1 57 60 | |||
M V30 68 1 57 61 | |||
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([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5 | |||
|inchi=1S/C36H51N5S3.Co.Cu/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;+1 | |smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.[B-](F)(F)(F)F | ||
|inchikey= | |inchi=1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/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;3*2-1(3,4)5;;/h1-9,22-24,37-39H,10-21,25-30H2;;2*(H,2,3,4,5);;/q;-1;;;+2;+1/p-2 | ||
|inchikey=YYUMPZQZVFYISY-UHFFFAOYSA-L | |||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 10:36, 28 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 771.19180639227 |
| Molecular formula | C36H51CoCuN5S3+3 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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