(7-pentyl(C\{60}-I\{h})[5,6]fulleren-1-yl) hexanoate

Systemtic Name: (7-pentyl(C\{60}-I\{h})[5,6]fulleren-1-yl) hexanoate Openeye Name: (4-pentyl[60]fulleren-1-yl) hexanoate CAS Name: hexanoic acid (7-pentyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-pentyl(C\{60}-I\{h})[5,6]fulleren-1-yl) hexanoate Traditional Name: hexanoic acid (4-amylbuckminsterfulleren-1-yl) ester Formula: C71H22O2 MolecularWeight: 906.93318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)CCCCC

Isomeric SMILES

CCCCCC(=O)OC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)CCCCC

InChI

InChI=1S/C71H22O2/c1-3-5-7-9-11(72)73-71-65-57-48-41-28-21-15-14-16-12-13-17(15)26(28)32-30-19(13)22-18(12)29-31-25(16)27-20(14)23-24(21)35-42-34(23)43-40(27)47-45(31)49-36(29)38-33(22)39-37(30)50(46(32)48)61(65)63-52(39)51(38)62-60(49)64-56(47)53(43)58-55(42)59(54(57)44(35)41)68(71)66(58)70(64,10-8-6-4-2)67(62)69(63)71/h3-10H2,1-2H3