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

Systemtic Name: 9-(2-phenylethynyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(2-phenylethynyl)-1H-[60]fullerene CAS Name: 9-(2-phenylethynyl)-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(2-phenylethynyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-(2-phenylethynyl)-1H-buckminsterfullerene Formula: C68H6 MolecularWeight: 822.77524

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C#CC23C4C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C1C1=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(=C2C(=C%17%11)C%16=C4C%14=C5C%12=C7%10)C2=C3C6=C8C(=C%192)C%15=C91

Isomeric SMILES

C1=CC=C(C=C1)C#CC23C4C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C1C1=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(=C2C(=C%17%11)C%16=C4C%14=C5C%12=C7%10)C2=C3C6=C8C(=C%192)C%15=C91

InChI

InChI=1S/C68H6/c1-2-4-8(5-3-1)6-7-68-65-61-55-41-33-25-13-10-9-11-14(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/h1-5,65H