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

Systemtic Name: 9-undec-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-undec-1-ynyl-1H-[60]fullerene CAS Name: 9-undec-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-undec-1-ynyl-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-undec-1-ynyl-1H-buckminsterfullerene Formula: C71H20 MolecularWeight: 872.9185

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC#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

CCCCCCCCCC#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/C71H20/c1-2-3-4-5-6-7-8-9-10-11-71-68-64-58-44-36-28-16-13-12-14-17(16)29-31-27-21(14)23-19-15(12)18-22-20(13)26-30(28)42(44)50-48-34(26)32(22)40-38-24(18)25(19)39-41-33(23)35(27)49-51-43(31)45(37(29)36)59(58)65(68)61(51)63-55(49)53(41)57-47(39)46(38)56-52(40)54(48)62(60(50)64)69(71)66(56)67(57)70(63)71/h68H,2-9H2,1H3