butane-1,4-diamine; (C\{60}-I\{h})[5,6]fullerene

Systemtic Name: butane-1,4-diamine; (C\{60}-I\{h})[5,6]fullerene Openeye Name: butane-1,4-diamine; [60]fullerene CAS Name: butane-1,4-diamine; (C\{60}-I\{h})[5,6]fullerene IUPAC Name: butane-1,4-diamine; (C\{60}-I\{h})[5,6]fullerene Traditional Name: 4-aminobutylamine; buckminsterfullerene Formula: C64H12N2 MolecularWeight: 808.79348

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Descriptors Computed from Structure

Canonical SMILES:

C(CCN)CN.C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23

Isomeric SMILES

C(CCN)CN.C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23

InChI

InChI=1S/C60.C4H12N2/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59;5-3-1-2-4-6/h;1-6H2