7-(4-methoxyphenyl)(C\{60}-I\{h})[5,6]fulleren-1-ol

Systemtic Name: 7-(4-methoxyphenyl)(C\{60}-I\{h})[5,6]fulleren-1-ol Openeye Name: 4-(4-methoxyphenyl)[60]fulleren-1-ol CAS Name: 7-(4-methoxyphenyl)-1-(C\{60}-I\{h})[5,6]fullerenol IUPAC Name: 7-(4-methoxyphenyl)(C\{60}-I\{h})[5,6]fulleren-1-ol Traditional Name: 4-(4-methoxyphenyl)buckminsterfulleren-1-ol Formula: C67H8O2 MolecularWeight: 844.77922

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C23C4=C5C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%10C%10=C9C7=C4C4=C2C2=C(C%12=C%104)C%15=C4C2(C2=C3C3=C7C2=C2C4=C%14C4=C9C%13=C%10C%11=C1C1=C8C8=C6C(=C35)C3=C7C(=C42)C2=C9C%10=C1C8=C23)O

Isomeric SMILES

COC1=CC=C(C=C1)C23C4=C5C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%10C%10=C9C7=C4C4=C2C2=C(C%12=C%104)C%15=C4C2(C2=C3C3=C7C2=C2C4=C%14C4=C9C%13=C%10C%11=C1C1=C8C8=C6C(=C35)C3=C7C(=C42)C2=C9C%10=C1C8=C23)O

InChI

InChI=1S/C67H8O2/c1-69-7-4-2-6(3-5-7)66-60-52-43-36-23-16-10-11-13-9-8-12(10)21(23)27-25-14(8)18-15(9)26-28-22(13)24-17(11)20-19(16)30-38-31(20)40-37(24)44-42(28)46-33(26)35-29(18)34-32(25)45(41(27)43)56(60)58-47(34)48(35)59-57(46)61-53(44)50(40)55-51(38)54(49(52)39(30)36)62(66)64(55)67(61,68)65(59)63(58)66/h2-5,68H,1H3