9-(2-methylprop-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene

Systemtic Name: 9-(2-methylprop-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(2-methylallyl)-1H-[60]fullerene CAS Name: 9-(2-methylprop-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(2-methylprop-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-(2-methylallyl)-1H-buckminsterfullerene Formula: C64H8 MolecularWeight: 776.74832

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CC12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=C%15C%20=C%11C%13=C%19C%11=C%20C%13=C%15C%15=C%19C%20=C%13C(=C%18%11)C%11=C%20C(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89

Isomeric SMILES

CC(=C)CC12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=C%15C%20=C%11C%13=C%19C%11=C%20C%13=C%15C%15=C%19C%20=C%13C(=C%18%11)C%11=C%20C(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89

InChI

InChI=1S/C64H8/c1-4(2)3-64-61-57-51-37-29-21-9-6-5-7-10(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/h61H,1,3H2,2H3