c60

the goodman group
university of cambridge

c60

SMILES

C12=C(C3=C4C5=C67)C8=C9C%10=C1C(C%11=C%12%13)=C%14C%10=C(C%15=C%16C%17=C%18C%19=C%20C%21=C%18C%22=C%16C%23=C%24C%15=C%14C%13=C%24C%25=C%26C%23=C%22%27)C%17=C9C%19=C8C4=C%20C5=C%28C%21=C%27C%29=C%26C%30=C%25C%12=C%31C%11=C2C3=C6C%31=C%30C7=C%28%29

Canonical SMILES c1(c2c3c4c15)c6c7c8c2c9c%10c3c%11c%12c4c%13c%14c5c%15c6c%16c7c%17c%18c8c9c%19c%20c%10c%11c%21c%22c%12c%13c%23c%24c%14c%15c%25c%16c%26c%17c%27c%18c%19c%28c%20c%21c%29c%22c%23c%30c%24c%25c%26c%31c%27c%28c%29c%31%30

InChI
InChI=1/C60/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
AuxInfo=1/0/N:1,2,12,6,7,34,3,19,5,11,4,18,16,36,10,32,8,35,9,20,17,21,33,41,13,38,29,40,14,48,39,45,22,42,15,47,31,24,28,26,43,23,49,52,30,56,37,54,44,46,25,53,57,59,50,27,55,51,60,58/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s2;d3;s4;s1d5;s2;s3;s4;s5;s6;s1;d10;d9s13;s13;d7;s8s16;s11;d12s18;d18;;;;d23;;;;s14;d8s9;d15s28;s29;s10d11;s16s22;s7s12;s19s21;s21d34;d28s31;s32;d17s22;s20s24d35;d33s36;s41;d31s39;s25s43;d21s23s42;s23s27;s15d38;s20d26s38;d22s25;s37d44;s50;d42s49;d46s52;s24s26d27;d25s53;s26s47;s30d51;s51s55;d56s57;s27d58s59;/rC:-.0626,-2.06,0;-.5007,-2.314,0;.0089,-2.3661,0;.9575,-2.1642,0;1.395,-1.9106,0;.8847,-1.8584,0;-1.3867,-1.9195,0;-.3665,-2.024,0;1.168,-1.6974,0;2.0439,-1.1897,0;1.2181,-1.1053,0;-.6778,-1.5085,0;2.2541,-.7235,0;1.8158,-.9775,0;2.3555,.241,0;-1.7615,-1.5779,0;-1.2513,-1.6302,0;.6038,-.5545,0;-.3448,-.7563,0;.7052,.4101,0;-1.6468,.1702,0;-2.0359,-.2712,0;-1.1683,1.6974,0;-.35,1.6108,0;-1.2182,1.1053,0;1.2513,1.6304,0;-.009,2.3661,0;1.6464,-.1701,0;.3499,-1.6107,0;1.98,.5829,0;.1807,-.8044,0;1.9346,-.6919,0;-2.2465,-.7379,0;-1.4961,-1.4217,0;-.8296,.0836,0;-1.9802,-.5829,0;.8295,-.0836,0;2.0359,.2713,0;-1.4208,-.8227,0;-.1808,.8045,0;-2.3555,-.2408,0;-2.2543,.7236,0;-.7054,-.41,0;-.604,.5546,0;-1.8162,.9777,0;-.9576,2.1642,0;2.2466,.7381,0;1.4207,.8228,0;-1.9346,.692,0;.3446,.7564,0;.6777,1.5084,0;-2.0439,1.1897,0;-1.3951,1.9105,0;.3665,2.0242,0;-.8847,1.8583,0;1.7618,1.5781,0;1.4959,1.4217,0;.0625,2.0599,0;1.3867,1.9196,0;.5007,2.314,0;

MInChI v0.9
MInChIxe1 C60 c1xh2xh5xh6x h3xl1xr8xh12 xh10xh4xl1xr 9xh11xh7xl2x r17xh21xh13x l5xr23xh24xh 14xl6xr22xh1 8xl8xr28xh20 xl12xr30xh26 xh16xl10xr15 xl9xr25xh29x h19xl11xr27x l17xr37xh41x h31xl21xr33x l23xr43xh44x h34xl24xr32x l22xr42xh38x l28xr48xh40x l30xr46xh36x l26xr35xl25x r45xh39xl29x r47xl37xr55x h49xl41xr51x l43xr57xh52x l44xr50xl42x r56xl48xr59x h54xl46xr53x l45xr58xl55x r60xl57xr59

Structure files

MOL file ; PDB file

Updated: 9 June 2006