hexatriacontacyclo[10.2.55.024,28.027,66.017,26.020,25.029,64.030,62.023,31.055,63.053,65.016,67.052,68.015,69.011,51.050,54.16,10.04,14.03,41.02,18.019,40.021,39.034,38.037,42.036,45.035,59.022,33.032,60.046,58.057,61.048,56.08,47.09,49.07,44.05,43.013,70]heptaconta-1(14),2,4,6(70),7,9(49),10,12,15,17,19(40),20(25),21(39),22,24(28),26,29,31,33,35,37,41,43,45,47,50(54),51,53(65),55,57,59,61,63,66,68-pentatriacontaene

• ChemBase ID: 303459
• Molecular Formular: C70
• Molecular Mass: 840.749
• Monoisotopic Mass: 840
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%10c%10c8c5c1c%10c1c%13c5c8c1c2c1c3c2c3c%10c%13c%14c3c1c8c1c3c5c%12c5c8c%11c%11c9c7c7c9c6c4c2c2c%10c4c(c92)c2c6c(c8c8c9c6c4c%13c9c(c%141)c3c58)c%11c72
• Canonical SMILES: c12c3c4c5c6c7c3c3c8c1c1c9c%10c2c2c4c4c5c5c%11c6c6c%12c7c3c3c7c8c1c1c8c9c9c%13c%10c2c2c4c4c5c5c%11c%10c6c6c%12c3c3c7c1c1c8c7c9c8c%13c2c4c2c8c4c7c7c1c3c6c7c%10c4c52
• InChI: 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
• InChIKey: ATLMFJTZZPOKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexatriacontacyclo[10.2.55.0^2^4,^2^8.0^2^7,^6^6.0^1^7,^2^6.0^2^0,^2^5.0^2^9,^6^4.0^3^0,^6^2.0^2^3,^3^1.0^5^5,^6^3.0^5^3,^6^5.0^1^6,^6^7.0^5^2,^6^8.0^1^5,^6^9.0^1^1,^5^1.0^5^0,^5^4.1^6,^1^0.0^4,^1^4.0^3,^4^1.0^2,^1^8.0^1^9,^4^0.0^2^1,^3^9.0^3^4,^3^8.0^3^7,^4^2.0^3^6,^4^5.0^3^5,^5^9.0^2^2,^3^3.0^3^2,^6^0.0^4^6,^5^8.0^5^7,^6^1.0^4^8,^5^6.0^8,^4^7.0^9,^4^9.0^7,^4^4.0^5,^4^3.0^1^3,^7^0]heptaconta-1(14),2,4,6(70),7,9(49),10,12,15,17,19(40),20(25),21(39),22,24(28),26,29,31,33,35,37,41,43,45,47,50(54),51,53(65),55,57,59,61,63,66,68-pentatriacontaene
• IUPAC Traditional name: hexatriacontacyclo[10.2.55.0^2^4,^2^8.0^2^7,^6^6.0^1^7,^2^6.0^2^0,^2^5.0^2^9,^6^4.0^3^0,^6^2.0^2^3,^3^1.0^5^5,^6^3.0^5^3,^6^5.0^1^6,^6^7.0^5^2,^6^8.0^1^5,^6^9.0^1^1,^5^1.0^5^0,^5^4.1^6,^1^0.0^4,^1^4.0^3,^4^1.0^2,^1^8.0^1^9,^4^0.0^2^1,^3^9.0^3^4,^3^8.0^3^7,^4^2.0^3^6,^4^5.0^3^5,^5^9.0^2^2,^3^3.0^3^2,^6^0.0^4^6,^5^8.0^5^7,^6^1.0^4^8,^5^6.0^8,^4^7.0^9,^4^9.0^7,^4^4.0^5,^4^3.0^1^3,^7^0]heptaconta-1(14),2,4,6(70),7,9(49),10,12,15,17,19(40),20(25),21(39),22,24(28),26,29,31,33,35,37,41,43,45,47,50(54),51,53(65),55,57,59,61,63,66,68-pentatriacontaene
• Synonyms: Buckminsterfullerene, C70; Fullerite; Fullerene powder

Database IDs

• CAS Number: 115383-22-7
• MDL Number: MFCD00282904

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.610485
• LogD (pH = 7.4): 11.610485
• Log P: 11.610485
• Molar Refractivity: 271.747 cm^3
• Polarizability: 151.2 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 500-600°C subl.
• Density: 1.7; ca 1.7

Safety Information

• 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
• 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: 97% C; 98+% C; 99+% C