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

Systemtic Name: methyl 9H-(C\{60}-I\{h})[5,6]fullerene-1-carboxylate Openeye Name: methyl 2H-[60]fullerene-1-carboxylate CAS Name: 9H-(C\{60}-I\{h})[5,6]fullerene-1-carboxylic acid methyl ester IUPAC Name: methyl 9H-(C\{60}-I\{h})[5,6]fullerene-1-carboxylate Traditional Name: 2H-buckminsterfullerene-1-carboxylic acid methyl ester Formula: C62H4O2 MolecularWeight: 780.69396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=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(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89

Isomeric SMILES

COC(=O)C12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=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(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89

InChI

InChI=1S/C62H4O2/c1-64-61(63)62-58-54-48-34-26-18-6-3-2-4-7(6)19-21-17-11(4)13-9-5(2)8-12-10(3)16-20(18)32(34)40-38-24(16)22(12)30-28-14(8)15(9)29-31-23(13)25(17)39-41-33(21)35(27(19)26)49(48)55(58)51(41)53-45(39)43(31)47-37(29)36(28)46-42(30)44(38)52(50(40)54)59(62)56(46)57(47)60(53)62/h58H,1H3