Synonyms
MFCD28144555;647036-07-5;Cyc.-Oligo Bis[(1R,2R)-1,2-cyclohexanediamino-N,N'-bis(3,3'-di-t-butylsalicylidene) Co(III)OTf]-5,5'-bis(2-carboxyethyl)ether;
IUPAC Name
cobalt;(4R,9R,33R,38R)-14,28,43,57-tetratert-butyl-13,29,42,58-tetrahydroxy-17,21,25,46,50,54-hexaoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone;trifluoromethanesulfonic acid;
Molecular Weight
1603.475g/mol
Molecular Formula
C70H90Co2F6N4O20S2;
Canonical SMILES
CC(C)(C)C1=C(C2=CC(=C1)OC(=O)CCOCCC(=O)OC3=CC(=C(C(=C3)C=NC4CCCCC4N=CC5=CC(=CC(=C5O)C(C)(C)C)OC(=O)CCOCCC(=O)OC6=CC(=C(C(=C6)C=NC7CCCCC7N=C2)O)C(C)(C)C)O)C(C)(C)C)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.[Co].[Co];
InChI
InChI=1S/C68H88N4O14.2CHF3O3S.2Co/c1-65(2,3)49-33-45-29-41(61(49)77)37-69-53-17-13-14-18-54(53)70-38-42-30-46(34-50(62(42)78)66(4,5)6)85-59(75)23-27-82-28-24-60(76)86-48-32-44(64(80)52(36-48)68(10,11)12)40-72-56-20-16-15-19-55(56)71-39-43-31-47(35-51(63(43)79)67(7,8)9)84-58(74)22-26-81-25-21-57(73)83-45;2*2-1(3,4)8(5,6)7;;/h29-40,53-56,77-80H,13-28H2,1-12H3;2*(H,5,6,7);;/t53-,54-,55-,56-;;;;/m1..../s1;
InChI Key
VWVVYPYFKVXXTE-TUXHCZKFSA-N;
Complexity
2700
Covalently-Bonded Unit Count
5
Defined Atom Stereocenter Count
4
Exact Mass
1602.416g/mol
H-Bond Acceptor
30
H-Bond Donor
6
Heavy Atom Count
104
Monoisotopic Mass
1602.416g/mol
Rotatable Bond Count
4
Topological Polar Surface Area
380A^2
