Buckyballs (Fullerene C-70) (CHEM044002)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:32:50 UTC
Update Date2026-04-05 14:29:34 UTC
Accession NumberCHEM044002
Identification
Common NameBuckyballs (Fullerene C-70)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[70-D5H]FullereneChEBI
Fullerene 70ChEBI
Fullerene C70ChEBI
RugbyballeneChEBI
C70 FullereneMeSH
Chemical FormulaC70
Average Molecular Mass840.770 g/mol
Monoisotopic Mass840.000 g/mol
CAS Registry Number115383-22-7
IUPAC Namehexatriacontacyclo[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
Traditional Namehexatriacontacyclo[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
SMILESC=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
InChI IdentifierInChI=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
InChI KeyATLMFJTZZPOKLC-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassBenzopyrenes
Direct ParentBenzopyrenes
Alternative Parents
Substituents
  • Benzo-e-pyrene
  • Benzo-a-pyrene
  • Triphenylene
  • Tetracene
  • Chrysene
  • Phenanthrene
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP11.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity271.75 m³·mol⁻¹ChemAxon
Polarizability68.53 ųChemAxon
Number of Rings36ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-151ab4bcf6d1a57b572cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-151ab4bcf6d1a57b572cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-151ab4bcf6d1a57b572cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkC70 fullerene
Chemspider IDNot Available
ChEBI ID33195
PubChem Compound ID16131935
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available