aluminum; ethane; 1-ethyl(C\{60}-I\{h})[5,6]fulleren-9-ide

Systemtic Name: aluminum; ethane; 1-ethyl(C\{60}-I\{h})[5,6]fulleren-9-ide Openeye Name: aluminum; ethane; 1-ethyl[60]fulleren-2-ide CAS Name: aluminum; ethane; 1-ethyl(C\{60}-I\{h})[5,6]fulleren-9-ide IUPAC Name: aluminum; ethane; 1-ethyl(C\{60}-I\{h})[5,6]fulleren-9-ide Traditional Name: aluminum; ethane; 1-ethylbuckminsterfulleren-2-ide Formula: C64H9Al MolecularWeight: 804.737798

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Descriptors Computed from Structure

Canonical SMILES:

C[CH2-].[CH2-]CC12[C-]3C4=C5C6=C3C7=C8C9=C6C3=C6C5=C5C%10=C4C4=C1C1=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C(C9=C3C3=C%18C9=C%18C%17=C%14C%14=C%18C%17=C%18C(=C%10C4=C%11C%18=C%14%12)C4=C%17C9=C3C6=C54)C%16=C8C3=C%15C%13=C1C2=C73.[Al+3]

Isomeric SMILES

C[CH2-].[CH2-]CC12[C-]3C4=C5C6=C3C7=C8C9=C6C3=C6C5=C5C%10=C4C4=C1C1=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C(C9=C3C3=C%18C9=C%18C%17=C%14C%14=C%18C%17=C%18C(=C%10C4=C%11C%18=C%14%12)C4=C%17C9=C3C6=C54)C%16=C8C3=C%15C%13=C1C2=C73.[Al+3]

InChI

InChI=1S/C62H4.C2H5.Al/c1-2-62-59-55-49-35-27-19-7-4-3-5-8(7)20-22-18-12(5)14-10-6(3)9-13-11(4)17-21(19)33(35)41-39-25(17)23(13)31-29-15(9)16(10)30-32-24(14)26(18)40-42-34(22)36(28(20)27)50(49)56(59)52(42)54-46(40)44(32)48-38(30)37(29)47-43(31)45(39)53(51(41)55)60(62)57(47)58(48)61(54)62;1-2;/h1-2H2;1H2,2H3;/q-2;-1;+3