diethyl 2-bromanyl-2-[23-[2-bromanyl-1,3-diethoxy-1,3-bis(oxidanylidene)propan-2-yl](C\{60}-I\{h})[5,6]fulleren-1-yl]propanedioate

Systemtic Name: diethyl 2-bromanyl-2-[23-[2-bromanyl-1,3-diethoxy-1,3-bis(oxidanylidene)propan-2-yl](C\{60}-I\{h})[5,6]fulleren-1-yl]propanedioate Openeye Name: diethyl 2-bromo-2-[16-(1-bromo-2-ethoxy-1-ethoxycarbonyl-2-oxo-ethyl)[60]fulleren-1-yl]propanedioate CAS Name: 2-bromo-2-[23-(2-bromo-1,3-diethoxy-1,3-dioxopropan-2-yl)-1-(C\{60}-I\{h})[5,6]fullerenyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-bromo-2-[23-(2-bromo-1,3-diethoxy-1,3-dioxopropan-2-yl)(C\{60}-I\{h})[5,6]fulleren-1-yl]propanedioate Traditional Name: 2-bromo-2-[16-(1-bromo-1-carbethoxy-2-ethoxy-2-keto-ethyl)buckminsterfulleren-1-yl]malonic acid diethyl ester Formula: C74H20Br2O8 MolecularWeight: 1196.7538

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(=O)OCC)(C12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C9=C9C7=C7C5=C5C4=C4C1=C1C%13=C4C4=C%14C%15=C%16C(=C%12C%12=C%17C%11=C%11C%18=C%10C%10=C8C6=C3C3=C2C2=C(C%18=C%103)C3=C%11C%17=C6C(=C%16%12)C%14=C%13C6(C3=C21)C(C(=O)OCC)(C(=O)OCC)Br)C9=C7C%15=C54)Br

Isomeric SMILES

CCOC(=O)C(C(=O)OCC)(C12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C9=C9C7=C7C5=C5C4=C4C1=C1C%13=C4C4=C%14C%15=C%16C(=C%12C%12=C%17C%11=C%11C%18=C%10C%10=C8C6=C3C3=C2C2=C(C%18=C%103)C3=C%11C%17=C6C(=C%16%12)C%14=C%13C6(C3=C21)C(C(=O)OCC)(C(=O)OCC)Br)C9=C7C%15=C54)Br

InChI

InChI=1S/C74H20Br2O8/c1-5-81-67(77)73(75,68(78)82-6-2)71-61-49-39-31-17-13-12-10-9-11-14-18-16(9)24-20(12)28-30-22(13)25-33(31)45(49)51-47-38(25)44(30)56-54-42(28)36(24)40-32(18)34-26-21(14)29-27-19(11)23(15(10)17)35(39)41(27)53(61)55-43(29)37(26)48-52-46(34)50(40)62(54)72(74(76,69(79)83-7-3)70(80)84-8-4)64(52)60(57(48)65(55)71)59(63(51)71)58(47)66(56)72/h5-8H2,1-4H3