Buckyballs (Fullerene C-60) (CHEM043986)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:31:12 UTC
Update Date2016-11-09 01:23:01 UTC
Accession NumberCHEM043986
Identification
Common NameBuckyballs (Fullerene C-60)
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[5,6]Fullerene-C60-ihChEBI
[60-Ih]fullereneChEBI
[60]FullereneChEBI
BuckminsterfulerenoChEBI
BuckminsterfullerenChEBI
BuckminsterfullereneChEBI
BuckyballChEBI
FootballeneChEBI
Fullerene 60ChEBI
Fullerene C60ChEBI
SoccerballeneChEBI
C60 CompoundMeSH
Chemical FormulaC60
Average Molecular Mass720.660 g/mol
Monoisotopic Mass720.000 g/mol
CAS Registry Number99685-96-8
IUPAC Namehentriacontacyclo[10.10.37.1^{3,7}.0^{2,16}.0^{4,23}.0^{5,29}.0^{6,31}.0^{8,13}.0^{9,32}.0^{10,34}.0^{11,50}.0^{15,58}.0^{17,57}.0^{18,22}.0^{19,55}.0^{20,44}.0^{21,25}.0^{24,28}.0^{26,43}.0^{27,40}.0^{30,39}.0^{33,38}.0^{35,49}.0^{36,47}.0^{37,41}.0^{42,46}.0^{45,54}.0^{48,53}.0^{51,59}.0^{52,56}.0^{14,60}]hexaconta-1(22),2(16),3,5(29),6,8(13),9,11(50),12(59),14(60),15(58),17(57),18,20,23,25,27,30(39),31,33,35,37,40,42,44,46,48,51,53,55-triacontaene
Traditional Namehentriacontacyclo[10.10.37.1^{3,7}.0^{2,16}.0^{4,23}.0^{5,29}.0^{6,31}.0^{8,13}.0^{9,32}.0^{10,34}.0^{11,50}.0^{15,58}.0^{17,57}.0^{18,22}.0^{19,55}.0^{20,44}.0^{21,25}.0^{24,28}.0^{26,43}.0^{27,40}.0^{30,39}.0^{33,38}.0^{35,49}.0^{36,47}.0^{37,41}.0^{42,46}.0^{45,54}.0^{48,53}.0^{51,59}.0^{52,56}.0^{14,60}]hexaconta-1(22),2(16),3,5(29),6,8(13),9,11(50),12(59),14(60),15(58),17(57),18,20,23,25,27,30(39),31,33,35,37,40,42,44,46,48,51,53,55-triacontaene
SMILESC12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52
InChI IdentifierInChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
InChI KeyXMWRBQBLMFGWIX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassTriphenylenes
Direct ParentTriphenylenes
Alternative Parents
Substituents
  • Triphenylene
  • Chrysene
  • Naphthalene
  • 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
logP9.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity232.93 m³·mol⁻¹ChemAxon
Polarizability57.56 ųChemAxon
Number of Rings31ChemAxon
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, Positivesplash10-00di-0000000900-6ca58b97aeb6a1f4b961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-6ca58b97aeb6a1f4b961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-6ca58b97aeb6a1f4b961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-b18fa5b7d659032e3776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-b18fa5b7d659032e3776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-b18fa5b7d659032e3776Spectrum
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 LinkBuckminsterfullerene
Chemspider IDNot Available
ChEBI ID33128
PubChem Compound ID123591
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25118710