9-(4-nonylphenyl)-1H-(C\{60}-I\{h})[5,6]fullerene

Systemtic Name: 9-(4-nonylphenyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(4-nonylphenyl)-1H-[60]fullerene CAS Name: 9-(4-nonylphenyl)-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(4-nonylphenyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-(4-nonylphenyl)-1H-buckminsterfullerene Formula: C75H24 MolecularWeight: 924.99306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C23C4C5=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

CCCCCCCCCC1=CC=C(C=C1)C23C4C5=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/C75H24/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)75-72-68-62-48-40-32-20-17-16-18-21(20)33-35-31-25(18)27-23-19(16)22-26-24(17)30-34(32)46(48)54-52-38(30)36(26)44-42-28(22)29(23)43-45-37(27)39(31)53-55-47(35)49(41(33)40)63(62)69(72)65(55)67-59(53)57(45)61-51(43)50(42)60-56(44)58(52)66(64(54)68)73(75)70(60)71(61)74(67)75/h10-13,72H,2-9H2,1H3