magnesium; butane; 1-butyl(C\{60}-I\{h})[5,6]fulleren-9-ide

Systemtic Name: magnesium; butane; 1-butyl(C\{60}-I\{h})[5,6]fulleren-9-ide Openeye Name: magnesium; butane; 1-butyl[60]fulleren-2-ide CAS Name: magnesium; butane; 1-butyl(C\{60}-I\{h})[5,6]fulleren-9-ide IUPAC Name: magnesium; butane; 1-butyl(C\{60}-I\{h})[5,6]fulleren-9-ide Traditional Name: magnesium; butane; 1-butylbuckminsterfulleren-2-ide Formula: C68H18Mg MolecularWeight: 859.17552

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Descriptors Computed from Structure

Canonical SMILES:

CCC[CH2-].CCCCC12[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.[Mg+2]

Isomeric SMILES

CCC[CH2-].CCCCC12[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.[Mg+2]

InChI

InChI=1S/C64H9.C4H9.Mg/c1-2-3-4-64-61-57-51-37-29-21-9-6-5-7-10(9)22-24-20-14(7)16-12-8(5)11-15-13(6)19-23(21)35(37)43-41-27(19)25(15)33-31-17(11)18(12)32-34-26(16)28(20)42-44-36(24)38(30(22)29)52(51)58(61)54(44)56-48(42)46(34)50-40(32)39(31)49-45(33)47(41)55(53(43)57)62(64)59(49)60(50)63(56)64;1-3-4-2;/h2-4H2,1H3;1,3-4H2,2H3;/q2*-1;+2