EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:50252 - octacontaboron

ChEBI IDCHEBI:50252
ChEBI Nameoctacontaboron
Stars
Last Modified16 December 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaB80
Net Charge0
Average Mass864.960
Monoisotopic Mass880.74443
SMILESB1234B567B89%10B%11%12%13B%14%15%16B1%17(B1%18%19B%20%21%22B2%23%24B2%25%26B%27%28%29B5%30(B5%31%32B8%33%34B8%35%36B%37%38%39B%11%40(B%11%41%42B%14%43%44B%14%45%46B1%47(B1%48%49B%50%51%52B%20%53(B%20%54%55B2%56(B2%57%58B%27%59%60B%27%61%62B5%63(B5%64%65B8%66(B8%67%68B%37%69%70B%37%71%72B%11%73(B%11%74%75B%14%76(B1%14%77B1%78%79B%80%81%82B%50%83(B%20%50%84B%20%85%86B2%87(B2%88%89B%27%90(B5%27%91B5%92%93B8%94(B8%95%96B%37%97(B%11%37%98B1%11(B1%99%(100)B%80%(101)%(102)B%20%80(B2%20%(103)B52(B81(B%37%11%97%95%99)B%80%(101)%202%(100))B%90%27%88%92%(103))B%50%83%85%81%(102))B%76%14%74%78%98)B%69%67%71%94%96)B%66%64%68%91%93)B%59%61%57%87%89)B%56%54%58%84%86)B%48%51%77%79%82)B%43%45%41%73%75)B%40%38%42%70%72)B%33%31%35%63%65)B%30%28%32%60%62)B%23%25%21%53%55)B%18%22%47%49%52)B%17%15%19%44%46)B9%12%34%36%39)B36%24%26%29)B47%16%10%13
InChIInChI=1S/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59
InChIKeyQJOUINPVAACZEN-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
octacontaboron (CHEBI:50252) is a elemental boron (CHEBI:33609)
IUPAC Name 
octacontaboron
Synonym  Source
boron buckyballChEBI
Registry NumbersSources
Gmelin:2634968Gmelin