B8B
Summary
| Name: | cobaltcarborane |
| Formula: | C6 H28 B18 Co N2 O2 S |
| Formal charge: | null |
| Formula weight: | 445.895 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | Polycyclic part contains more than 20 rings! |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NS(=O)(=O)NCCC1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%122([BH]%11851)[CH]%1431[BH]%1623[BH]96([BH]%15%13%102)[Co]71125634[BH]347[BH]89%10[BH]331[BH]818[BH]99%11[BH]4%104[BH]772[BH]942[BH]1%111[CH]385[CH]7216 |
| InChI | InChI | 1.06 | InChI=1S/C4H17B9N2O2S.C2H11B9.Co/c14-18(16,17)15-2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11;1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;/h3,5-13,15H,1-2H2,(H2,14,16,17);1-11H; |
| InChIKey | InChI | 1.06 | FAQJBZWXWBVTKK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Co].N[S](=O)(=O)NCC[C]123[BH]45[BH]67[BH]89[CH]1%10[BH]8%11%12[BH]69%13[BH]47%14[BH]25%15[BH]3%10%11[BH]%12%13%14%15.[BH]%16%17%18[BH]%19%20[CH]%21%22[CH]%23%24[BH]%16%25[BH]%17%26%27[BH]%18%19%28[BH]%20%21%29[BH]%22%23%30[BH]%24%25%26[BH]%27%28%29%30 |
| SMILES | CACTVS | 3.385 | [Co].N[S](=O)(=O)NCC[C]123[BH]45[BH]67[BH]89[CH]1%10[BH]8%11%12[BH]69%13[BH]47%14[BH]25%15[BH]3%10%11[BH]%12%13%14%15.[BH]%16%17%18[BH]%19%20[CH]%21%22[CH]%23%24[BH]%16%25[BH]%17%26%27[BH]%18%19%28[BH]%20%21%29[BH]%22%23%30[BH]%24%25%26[BH]%27%28%29%30 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[CH]4%105[Co]76121234[BH]567[BH]118[BH]559[BH]66%10[BH]272[BH]667[BH]%1055[BH]911[BH]565[CH]318C4752CCNS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | [BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[CH]4%105[Co]76121234[BH]567[BH]118[BH]559[BH]66%10[BH]272[BH]667[BH]%1055[BH]911[BH]565[CH]318C4752CCNS(=O)(=O)N |
