9-(3-phenylpropyl)-1H-(C\{60}-I\{h})[5,6]fullerene

Systemtic Name: 9-(3-phenylpropyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(3-phenylpropyl)-1H-[60]fullerene CAS Name: 9-(3-phenylpropyl)-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(3-phenylpropyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-(3-phenylpropyl)-1H-buckminsterfullerene Formula: C69H12 MolecularWeight: 840.83358

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCC23C4C5=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)CCCC23C4C5=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/C69H12/c1-2-5-9(6-3-1)7-4-8-69-66-62-56-42-34-26-14-11-10-12-15(14)27-29-25-19(12)21-17-13(10)16-20-18(11)24-28(26)40(42)48-46-32(24)30(20)38-36-22(16)23(17)37-39-31(21)33(25)47-49-41(29)43(35(27)34)57(56)63(66)59(49)61-53(47)51(39)55-45(37)44(36)54-50(38)52(46)60(58(48)62)67(69)64(54)65(55)68(61)69/h1-3,5-6,66H,4,7-8H2