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

Systemtic Name: 9-prop-2-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-prop-2-ynyl-1H-[60]fullerene CAS Name: 9-prop-2-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-prop-2-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-propargyl-1H-buckminsterfullerene Formula: C63H4 MolecularWeight: 760.70586

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Descriptors Computed from Structure

Canonical SMILES:

C#CCC12C3C4=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

C#CCC12C3C4=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/C63H4/c1-2-3-63-60-56-50-36-28-20-8-5-4-6-9(8)21-23-19-13(6)15-11-7(4)10-14-12(5)18-22(20)34(36)42-40-26(18)24(14)32-30-16(10)17(11)31-33-25(15)27(19)41-43-35(23)37(29(21)28)51(50)57(60)53(43)55-47(41)45(33)49-39(31)38(30)48-44(32)46(40)54(52(42)56)61(63)58(48)59(49)62(55)63/h1,60H,3H2