hentriacontacyclo[10.10.38.02,16.03,14.04,8.05,23.06,33.07,50.09,13.010,51.011,54.015,59.017,21.018,58.019,41.020,27.022,25.024,32.026,30.028,40.029,37.031,35.034,49.036,47.038,46.039,43.042,57.044,55.045,53.048,52.056,60]hexaconta-1(23),2(16),3,5,7,9,11,13,15(59),17,19(41),20(27),21,24,26(30),28,31,33,35,37,39,42,44,46,48,50,52,54,56(60),57-triacontaene

• ChemBase ID: 126269
• Molecular Formular: C60
• Molecular Mass: 720.642
• Monoisotopic Mass: 720
• SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41
• Canonical SMILES: c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42
• InChI: InChI=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
• InChIKey: XMWRBQBLMFGWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hentriacontacyclo[10.10.38.0^2,^1^6.0^3,^1^4.0^4,^8.0^5,^2^3.0^6,^3^3.0^7,^5^0.0^9,^1^3.0^1^0,^5^1.0^1^1,^5^4.0^1^5,^5^9.0^1^7,^2^1.0^1^8,^5^8.0^1^9,^4^1.0^2^0,^2^7.0^2^2,^2^5.0^2^4,^3^2.0^2^6,^3^0.0^2^8,^4^0.0^2^9,^3^7.0^3^1,^3^5.0^3^4,^4^9.0^3^6,^4^7.0^3^8,^4^6.0^3^9,^4^3.0^4^2,^5^7.0^4^4,^5^5.0^4^5,^5^3.0^4^8,^5^2.0^5^6,^6^0]hexaconta-1(23),2(16),3,5,7,9,11,13,15(59),17,19(41),20(27),21,24,26(30),28,31,33,35,37,39,42,44,46,48,50,52,54,56(60),57-triacontaene; (C60-Ih)[5,6]fullerene
• IUPAC Traditional name: hentriacontacyclo[10.10.38.0^2,^1^6.0^3,^1^4.0^4,^8.0^5,^2^3.0^6,^3^3.0^7,^5^0.0^9,^1^3.0^1^0,^5^1.0^1^1,^5^4.0^1^5,^5^9.0^1^7,^2^1.0^1^8,^5^8.0^1^9,^4^1.0^2^0,^2^7.0^2^2,^2^5.0^2^4,^3^2.0^2^6,^3^0.0^2^8,^4^0.0^2^9,^3^7.0^3^1,^3^5.0^3^4,^4^9.0^3^6,^4^7.0^3^8,^4^6.0^3^9,^4^3.0^4^2,^5^7.0^4^4,^5^5.0^4^5,^5^3.0^4^8,^5^2.0^5^6,^6^0]hexaconta-1(23),2(16),3,5,7,9,11,13,15(59),17,19(41),20(27),21,24,26(30),28,31,33,35,37,39,42,44,46,48,50,52,54,56(60),57-triacontaene; buckyball
• Synonyms: Buckyball; Fullerene-C60; [60]fullerene; Buckminsterfullerene; Buckminsterfullerene, C60; Fullerene powder; Fullerene powder, sublimed

Database IDs

• CAS Number: 99685-96-8
• MDL Number: MFCD00282904; MFCD00151408
• Beilstein Number: 5901022
• PubChem SID: 162220608
• PubChem CID: 123591
• CHEBI ID: 33128
• Chemspider ID: 110185
• Wikipedia Title: Buckminsterfullerene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.951844
• LogD (pH = 7.4): 9.951844
• Log P: 9.951844
• Molar Refractivity: 232.926 cm^3
• Polarizability: 129.6 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: Dark needle-like crystals
• Melting Point: sublimates at ~600 °C
• Boiling Point: 500-600°C subl.
• Density: 1.65 g/cm^3; 1.7

Safety Information

• RTECS: LS9252500
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1325
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99.5% C; 99.9+% C