| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:32:50 UTC |
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| Update Date | 2016-11-09 01:23:02 UTC |
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| Accession Number | CHEM044002 |
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| Identification |
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| Common Name | Buckyballs (Fullerene C-70) |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| [70-D5H]Fullerene | ChEBI | | Fullerene 70 | ChEBI | | Fullerene C70 | ChEBI | | Rugbyballene | ChEBI | | C70 Fullerene | MeSH |
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| Chemical Formula | C70 |
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| Average Molecular Mass | 840.770 g/mol |
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| Monoisotopic Mass | 840.000 g/mol |
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| CAS Registry Number | 115383-22-7 |
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| IUPAC Name | hexatriacontacyclo[20.13.33.1^{4,32}.1^{40,44}.0^{2,38}.0^{3,41}.0^{5,42}.0^{6,31}.0^{7,29}.0^{8,43}.0^{9,45}.0^{10,28}.0^{11,25}.0^{12,46}.0^{13,24}.0^{14,18}.0^{15,47}.0^{16,50}.0^{17,53}.0^{19,23}.0^{20,54}.0^{21,61}.0^{26,68}.0^{27,66}.0^{30,65}.0^{33,64}.0^{34,58}.0^{36,57}.0^{37,51}.0^{39,49}.0^{52,56}.0^{55,60}.0^{59,63}.0^{62,67}.0^{35,70}.0^{48,69}]heptaconta-1(35),2,4(70),5,7,9(45),10(28),11,13,15,17(53),18,20(54),21(61),22(68),23,25,27(66),29,31,33,36,38,40,42,44(69),46,48,50,52(56),55(60),57,59(63),62(67),64-pentatriacontaene |
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| Traditional Name | hexatriacontacyclo[20.13.33.1^{4,32}.1^{40,44}.0^{2,38}.0^{3,41}.0^{5,42}.0^{6,31}.0^{7,29}.0^{8,43}.0^{9,45}.0^{10,28}.0^{11,25}.0^{12,46}.0^{13,24}.0^{14,18}.0^{15,47}.0^{16,50}.0^{17,53}.0^{19,23}.0^{20,54}.0^{21,61}.0^{26,68}.0^{27,66}.0^{30,65}.0^{33,64}.0^{34,58}.0^{36,57}.0^{37,51}.0^{39,49}.0^{52,56}.0^{55,60}.0^{59,63}.0^{62,67}.0^{35,70}.0^{48,69}]heptaconta-1(35),2,4(70),5,7,9(45),10(28),11,13,15,17(53),18,20(54),21(61),22(68),23,25,27(66),29,31,33,36,38,40,42,44(69),46,48,50,52(56),55(60),57,59(63),62(67),64-pentatriacontaene |
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| SMILES | C=12C3=C4C5=C6C=1C1=C7C8=C2C2=C9C%10=C8C8=C7C7=C%11C1=C6C1=C6C5=C5C4=C4C(=C32)C2=C9C3=C%10C9=C8C8=C7C7=C%10C%12=C%13C%14=C%15C(=C%12C1=C%11%10)C6=C1C%15=C6C%10=C%14C%11=C%12C(=C8C7=C%13%11)C9=C7C%12=C%10C8=C6C(C4=C2C8=C37)=C51 |
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| InChI Identifier | InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64 |
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| InChI Key | ATLMFJTZZPOKLC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Pyrenes |
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| Sub Class | Benzopyrenes |
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| Direct Parent | Benzopyrenes |
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| Alternative Parents | |
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| Substituents | - Benzo-e-pyrene
- Benzo-a-pyrene
- Triphenylene
- Tetracene
- Chrysene
- Phenanthrene
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-151ab4bcf6d1a57b572c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-151ab4bcf6d1a57b572c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000000090-151ab4bcf6d1a57b572c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | C70 fullerene |
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| Chemspider ID | Not Available |
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| ChEBI ID | 33195 |
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| PubChem Compound ID | 16131935 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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