9H-(C\{60}-I\{h})[5,6]fulleren-1-yl(phenyl)methanone

Systemtic Name: 9H-(C\{60}-I\{h})[5,6]fulleren-1-yl(phenyl)methanone Openeye Name: 2H-[60]fulleren-1-yl(phenyl)methanone CAS Name: 9H-(C\{60}-I\{h})[5,6]fulleren-1-yl(phenyl)methanone IUPAC Name: 9H-(C\{60}-I\{h})[5,6]fulleren-1-yl(phenyl)methanone Traditional Name: 2H-buckminsterfulleren-1-yl(phenyl)methanone Formula: C67H6O MolecularWeight: 826.76394

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)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

C1=CC=C(C=C1)C(=O)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/C67H6O/c68-66(6-4-2-1-3-5-6)67-63-59-53-39-31-23-11-8-7-9-12(11)24-26-22-16(9)18-14-10(7)13-17-15(8)21-25(23)37(39)45-43-29(21)27(17)35-33-19(13)20(14)34-36-28(18)30(22)44-46-38(26)40(32(24)31)54(53)60(63)56(46)58-50(44)48(36)52-42(34)41(33)51-47(35)49(43)57(55(45)59)64(67)61(51)62(52)65(58)67/h1-5,63H