Cyc-oligo bis[(1S,2S)-(-)-1,2-cyclohexanediamino-N,N'-bis(3,3'-di-t-Bu-salicylidene) Co(III)OTf]-5,5'-bis(2-carboxyEt)ether

Catalog Number	ACM1252661941-1
CAS	1252661-94-1
Molecular Weight	1603.5
Molecular Formula	C70H90Co2F6N4O20S2
Canonical SMILES	CC(C)(C)C1=CC2=CC(=C1O)C=NC3CCCCC3N=CC4=C(C(=CC(=C4)OC(=O)CCOCCC(=O)OC5=CC(=C(C(=C5)C(C)(C)C)O)C=NC6CCCCC6N=CC7=C(C(=CC(=C7)OC(=O)CCOCCC(=O)O2)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-;/m0/s1
InChI Key	VWVVYPYFKVXXTE-QRHABHLDSA-N
Purity	98%
Appearance	Black crystal
Complexity	2700
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	4
Exact Mass	1602.41579
Heavy Atom Count	104
Hydrogen Bond Acceptor Count	30
Hydrogen Bond Donor Count	6
Isomeric SMILES	CC(C)(C)C1=CC2=CC(=C1O)C=N[C@H]3CCCC[C@@H]3N=CC4=C(C(=CC(=C4)OC(=O)CCOCCC(=O)OC5=CC(=C(C(=C5)C(C)(C)C)O)C=N[C@H]6CCCC[C@@H]6N=CC7=C(C(=CC(=C7)OC(=O)CCOCCC(=O)O2)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]
Monoisotopic Mass	1602.41579
Rotatable Bond Count	4
Topological Polar Surface Area	380 Ų