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

Systemtic Name: (7-heptadecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octadecanoate Openeye Name: (4-heptadecyl[60]fulleren-1-yl) octadecanoate CAS Name: octadecanoic acid (7-heptadecyl-1-(C\{60}-I\{h})[5,6]fullerenyl) ester IUPAC Name: (7-heptadecyl(C\{60}-I\{h})[5,6]fulleren-1-yl) octadecanoate Traditional Name: stearic acid (4-heptadecylbuckminsterfulleren-1-yl) ester Formula: C95H70O2 MolecularWeight: 1243.5711

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C95H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(96)97-95-89-81-72-65-52-45-39-38-40-36-37-41(39)50(52)56-54-43(37)46-42(36)53-55-49(40)51-44(38)47-48(45)59-66-58(47)67-64(51)71-69(55)73-60(53)62-57(46)63-61(54)74(70(56)72)85(89)87-76(63)75(62)86-84(73)88-80(71)77(67)82-79(66)83(78(81)68(59)65)92(95)90(82)94(88,91(86)93(87)95)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3