14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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) bis(oxolane) λ?1-cobaltuide

• ChemBase ID: 135660
• Molecular Formular: C48H63AlCoN2O8
• Molecular Mass: 881.937158
• Monoisotopic Mass: 881.37317562
• SMILES: CC(c1cc(c2c(c1)/C=N\c1c(cccc1)/N=C\c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[AlH+]O2)C(C)(C)C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1COCC1.C1COCC1.[Co-]
• Canonical SMILES: O1CCCC1.O1CCCC1.CC(c1cc2/C=N\c3ccccc3/N=C\c3c(O[AlH+]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/C36H48N2O2.2C4H8O.4CO.Al.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;2*1-2-4-5-3-1;4*1-2;;/h13-22,39-40H,1-12H3;2*1-4H2;;;;;;/q;;;;;;;+3;-1/p-2
• InChIKey: IXYWOYXOOMNXDR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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) bis(oxolane) λ?^1-cobaltuide
• IUPAC Traditional name: 14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[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) bis(tetrahydrofuran) λ?^1-cobaltuide
• Synonyms: [N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-phenylenediaminoaluminum-di-THF]tetracarbonylcobaltate; [N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-亚苯基二氨基铝-二-THF]四羰基钴酸盐

Database IDs

• MDL Number: MFCD09750446
• PubChem SID: 162229933; 24885229
• PubChem CID: 16688603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.695997
• LogD (pH = 7.4): 12.696
• Log P: 12.696
• Molar Refractivity: 172.9138 cm^3
• Polarizability: 66.543076 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C48H62AlCoN2O8

DETAILS

Sigma Aldrich - 674699

Legal Information
US Patent No. 6,852,865
Application
Catalyst employed in the ring expansion of epoxides to β-lactones by carbonylation.1