14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4(9),5,7,10,12,14,16,22,24-undecaen-19-ylium tetrakis(methanidylidyneoxidanium) oxolane λ?1-cobaltuide

• ChemBase ID: 135694
• Molecular Formular: C44H54CoCrN2O7
• Molecular Mass: 833.83806
• Monoisotopic Mass: 833.26680458
• SMILES: CC(c1cc(c2c(c1)/C=N\c1c(cccc1)/N=C\c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Cr+]O2)C(C)(C)C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1COCC1.[Co-]
• Canonical SMILES: O1CCCC1.CC(c1cc2/C=N\c3ccccc3/N=C\c3c(O[Cr+]Oc2c(c1)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C)(C)C.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Co-]
• InChI: InChI=1S/C36H48N2O2.C4H8O.4CO.Co.Cr/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;1-2-4-5-3-1;4*1-2;;/h13-22,39-40H,1-12H3;1-4H2;;;;;;/q;;;;;;-1;+3/p-2
• InChIKey: PDLYIYOWUQMUOZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,4(9),5,7,10,12,14,16,22,24-undecaen-19-ylium tetrakis(methanidylidyneoxidanium) oxolane λ?^1-cobaltuide
• IUPAC Traditional name: 14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,4(9),5,7,10,12,14,16,22,24-undecaen-19-ylium tetrakis(carbon monoxide) tetrahydrofuran λ?^1-cobaltuide
• Synonyms: [N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-phenylenediaminochromium-di-THF]tetracarbonylcobaltate; [N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-亚苯基二氨基铬-二-THF]四羰基钴酸盐

Database IDs

• PubChem SID: 162229967
• PubChem CID: 71309378

CALCULATED PROPERTIES

• LogD (pH = 7.4): 10.796
• Log P: 10.796
• Molar Refractivity: 172.9138 cm^3
• Polarizability: 67.22245 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.795998

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C48H62CoCrN2O8

DETAILS

Sigma Aldrich - 674680

Legal Information
US Patent No. 6,852,865
Application
Catalyst employed in the ring-expansive carbonylation of epoxides to β-lactones at atmospheric CO pressure.1