Octyl 3′-phenyl-3′H-cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoate

CAS Registry Number®

571177-68-9

CAS Name

Octyl 3′-phenyl-3′H-cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoate

Molecular Formula

C79H28O2

Molecular Mass

1009.07

Cite this Page

Octyl 3′-phenyl-3′H-cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=571177-68-9 (retrieved 2024-12-11) (CAS RN: 571177-68-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C79H28O2/c1-2-3-4-5-6-10-16-81-18(80)14-11-15-77(17-12-8-7-9-13-17)78-73-65-57-47-37-29-21-19-20-23-27-25(21)33-41-35(27)45-39-31(23)32-24(20)28-26-22(19)30(29)38-44-34(26)42-36(28)46-40(32)50-49(39)59-53(45)63-55(41)61(51(57)43(33)37)69(73)71(63)75-67(59)68-60(50)54(46)64-56(42)62-52(44)58(48(38)47)66(65)74(78)70(62)72(64)76(68)79(75,77)78/h7-9,12-13H,2-6,10-11,14-16H2,1H3

InChIKey

InChIKey=ADEGFIBLPDLJCV-UHFFFAOYSA-N

SMILES

C(CCC(OCCCCCCCC)=O)C1(C23C14C=5C=6C=7C2=C8C9=C3C=%10C=%11C4=C%12C5C%13=C%14C6C=%15C7C%16=C8C=%17C%18=C9C=%19C%10C=%20C%11C=%21C%12=C%22C%13=C%23C%14=C%24C%15C%25=C%16C%17C=%26C%27=C%18C%19C=%28C%20C=%29C%21C%22=C%30C%23=C%31C%24=C%25C%26C%32=C%27C%28C%29C%30=C%31%32)C%33=CC=CC=C%33

Canonical SMILES

O=C(OCCCCCCCC)CCCC1(C=2C=CC=CC2)C34C5=C6C=7C=8C=9C=%10C=%11C%12=C%13C%14=C%15C%11C%16=C%17C%15=C%18C%19=C%14C=%20C%13=C%21C%22=C%12C%10C%23=C%24C%22=C%25C%21=C%26C%20C=%27C%19=C%28C%18=C%29C%17=C(C7C%169)C5=C%29C%30=C%28C=%31C%27C%26=C%32C%25=C%33C%24=C(C%238)C6=C4C%33=C%32C%31C%3031

Other Names for this Substance

  • 3′H-Cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoic acid, 3′-phenyl-, octyl ester
  • Octyl 3′-phenyl-3′H-cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoate

CAS INSIGHTSTM
Abstract molecules design, Atoms, Medical background