methyl 9-(2,2-dideuterio-2-trimethylsilyl-ethyl)(C\{60}-I\{h})[5,6]fullerene-1-carboxylate

Systemtic Name: methyl 9-(2,2-dideuterio-2-trimethylsilyl-ethyl)(C\{60}-I\{h})[5,6]fullerene-1-carboxylate Openeye Name: methyl 2-(2,2-dideuterio-2-trimethylsilyl-ethyl)[60]fullerene-1-carboxylate CAS Name: 9-(2,2-dideuterio-2-trimethylsilylethyl)-1-(C\{60}-I\{h})[5,6]fullerenecarboxylic acid methyl ester IUPAC Name: methyl 9-(2,2-dideuterio-2-trimethylsilylethyl)(C\{60}-I\{h})[5,6]fullerene-1-carboxylate Traditional Name: 2-(2,2-dideuterio-2-trimethylsilyl-ethyl)buckminsterfullerene-1-carboxylic acid methyl ester Formula: C67H16O2Si MolecularWeight: 882.940564

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C7=C7C9=C%14C%15=C%16C(=C%139)C%12=C9C%12=C%11C%11=C%10C%10=C8C5=C5C%10=C8C%11=C%10C%12=C%11C9=C%16C9=C%15C%12=C(C1(C1=C%12C%14=C7C6=C41)CC[Si](C)(C)C)C1=C9C%11=C4C%10=C8C(=C53)C2=C41

Isomeric SMILES

[2H]C([2H])(CC12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C9=C8C8=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C5=C7C%10=C%25C%11=C%23C%21=C%12C%19=C%13C%17=C9%15)C5=C%24C7=C(C1=C54)C1=C4C2(C(=C%14C3=C68)C%16=C4C%18=C%20C1=C%227)C(=O)OC)[Si](C)(C)C

InChI

InChI=1S/C67H16O2Si/c1-69-65(68)67-63-57-51-41-29-21-13-9-7-8-11-15(13)23(29)33-27-19(11)20-12(8)16-14-10(7)18-17(9)25-31(21)39-45-35(25)36-26(18)32-22(14)30-24(16)34-28(20)38-37(27)49(43(33)51)59(63)60-50(38)44(34)52-42(30)48-40(32)46(36)54-53(45)61(55(57)47(39)41)66(67,5-6-70(2,3)4)62(54)56(48)58(52)64(60)67/h5-6H2,1-4H3/i6D2