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

Systemtic Name: 9-oct-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-oct-1-ynyl-1H-[60]fullerene CAS Name: 9-oct-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-oct-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-oct-1-ynyl-1H-buckminsterfullerene Formula: C68H14 MolecularWeight: 830.83876

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC#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

CCCCCCC#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/C68H14/c1-2-3-4-5-6-7-8-68-65-61-55-41-33-25-13-10-9-11-14(13)26-28-24-18(11)20-16-12(9)15-19-17(10)23-27(25)39(41)47-45-31(23)29(19)37-35-21(15)22(16)36-38-30(20)32(24)46-48-40(28)42(34(26)33)56(55)62(65)58(48)60-52(46)50(38)54-44(36)43(35)53-49(37)51(45)59(57(47)61)66(68)63(53)64(54)67(60)68/h65H,2-6H2,1H3