9-(3-methylbut-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene

Systemtic Name: 9-(3-methylbut-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene Openeye Name: 2-(3-methylbut-2-enyl)-1H-[60]fullerene CAS Name: 9-(3-methylbut-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene IUPAC Name: 9-(3-methylbut-2-enyl)-1H-(C\{60}-I\{h})[5,6]fullerene Traditional Name: 2-(3-methylbut-2-enyl)-1H-buckminsterfullerene Formula: C65H10 MolecularWeight: 790.7749

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCC12C3C4=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)C

Isomeric SMILES

CC(=CCC12C3C4=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)C

InChI

InChI=1S/C65H10/c1-5(2)3-4-65-62-58-52-38-30-22-10-7-6-8-11(10)23-25-21-15(8)17-13-9(6)12-16-14(7)20-24(22)36(38)44-42-28(20)26(16)34-32-18(12)19(13)33-35-27(17)29(21)43-45-37(25)39(31(23)30)53(52)59(62)55(45)57-49(43)47(35)51-41(33)40(32)50-46(34)48(42)56(54(44)58)63(65)60(50)61(51)64(57)65/h3,62H,4H2,1-2H3