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(2E,4R,9R,10E)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0?,?.0¹²,¹?]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

(2E,4R,9R,10E)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0?,?.0¹²,¹?]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

CAS: 176763-62-5

Formula: C36H52CoN2O2

SMILES: CC(C)(C)C1=CC2=C(O[Co]OC3=C(C=C(C=C3C(C)(C)C)C(C)(C)C)C=N[C@@H]3CCCC[C@H]3N=C2)C(=C1)C(C)(C)C

IUPAC: (2E,4R,9R,10E)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0?,?.0¹²,¹?]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

InChI: InChI=1S/C36H54N2O2.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,39-40H,13-16H2,1-12H3;/q;+2/p-2/b37-21+,38-22+;/t29-,30+;

Composition: C (71.62%), H (8.68%), Co (9.76%), N (4.64%), O (5.30%)

Molar Mass: 603.757

Atom Count: 93

Heavy Atom Count: 41

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 2
Exact Mass 603.336073
Formal Charge 0
FSP3 0.61
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey ZFWPDJKMASHRPT-CITKKJEGSA-L
Lipinski's Rule of Five
Molar Refractivity 169.5
Topological Polar Surface Area 43.18
Polarizability 68.19
Ring Count 4
Rotatable Bond Count 4

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