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

Systemtic Name: 9-(phenylsulfanylmethyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(phenylsulfanylmethyl)-1H-[60]fullerene CAS Name: 9-[(phenylthio)methyl]-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(phenylsulfanylmethyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-[(phenylthio)methyl]-1H-buckminsterfullerene Formula: C67H8S MolecularWeight: 844.84542

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCC23C4C5=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)SCC23C4C5=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/C67H8S/c1-2-4-7(5-3-1)68-6-67-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(67)62(52)63(53)66(59)67/h1-5,64H,6H2