1-(4-nonylphenyl)-7-phenyl-(C\{60}-I\{h})[5,6]fullerene

Systemtic Name: 1-(4-nonylphenyl)-7-phenyl-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 1-(4-nonylphenyl)-4-phenyl-[60]fullerene CAS Name: 1-(4-nonylphenyl)-7-phenyl(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 1-(4-nonylphenyl)-7-phenyl(C\{60}-I\{h})[5,6]fullerene Traditional Name: 1-(4-nonylphenyl)-4-phenyl-buckminsterfullerene Formula: C81H28 MolecularWeight: 1001.08902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C23C4=C5C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C%10=C9C9=C7C7=C%10C9=C%14C9=C%14C%10=C(C2=C75)C2(C%14=C5C(=C%139)C7=C%12C9=C%10C%12=C%13C(=C%119)C1=C1C%13=C9C%11=C%12C%12=C%10C7=C5C5=C%12C(=C%11C4=C9C6=C18)C3=C52)C1=CC=CC=C1

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C23C4=C5C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C%10=C9C9=C7C7=C%10C9=C%14C9=C%14C%10=C(C2=C75)C2(C%14=C5C(=C%139)C7=C%12C9=C%10C%12=C%13C(=C%119)C1=C1C%13=C9C%11=C%12C%12=C%10C7=C5C5=C%12C(=C%11C4=C9C6=C18)C3=C52)C1=CC=CC=C1

InChI

InChI=1S/C81H28/c1-2-3-4-5-6-7-9-12-19-15-17-21(18-16-19)81-75-67-58-51-38-31-25-24-26-22-23-27(25)36(38)42-40-29(23)32-28(22)39-41-35(26)37-30(24)33-34(31)45-52-44(33)53-50(37)57-55(41)59-46(39)48-43(32)49-47(40)60(56(42)58)71(75)73-62(49)61(48)72-70(59)74-66(57)63(53)68-65(52)69(64(67)54(45)51)77(81)76(68)80(74,78(72)79(73)81)20-13-10-8-11-14-20/h8,10-11,13-18H,2-7,9,12H2,1H3