4,4',5,5',6,6',7,7'-octachloro-2λ5-spiro[bis([1,3,2]benzodioxaphosphole)-2,2':2,13''-[12,14]dioxa-[13λ5]phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosane]-1''(15''),2''(11''),3'',5'',7'',9'',16'',18'',20'',22''-decaen-2-uide; tetrabutylazanium

• ChemBase ID: 140500
• Molecular Formular: C48H48Cl8NO6P
• Molecular Mass: 1049.495581
• Monoisotopic Mass: 1045.07274633
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2O[P-]23(O1)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O3
• Canonical SMILES: Clc1c2O[P-]34(Oc2c(c(c1Cl)Cl)Cl)(Oc1ccc2c(c1c1c(O3)ccc3c1cccc3)cccc2)Oc1c(O4)c(Cl)c(c(c1Cl)Cl)Cl.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C32H12Cl8O6P.C16H36N/c33-21-22(34)26(38)30-29(25(21)37)43-47(44-30,45-31-27(39)23(35)24(36)28(40)32(31)46-47)41-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)42-47;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-12H;5-16H2,1-4H3/q-1;+1
• InChIKey: YJHXQLMGOKCETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4',5,5',6,6',7,7'-octachloro-2λ^5-spiro[bis([1,3,2]benzodioxaphosphole)-2,2':2,13''-[12,14]dioxa-[13λ^5]phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1''(15''),2''(11''),3'',5'',7'',9'',16'',18'',20'',22''-decaen-2-uide; tetrabutylazanium
• IUPAC Traditional name: 4,4',5,5',6,6',7,7'-octachloro-2λ^5-spiro[bis([1,3,2]benzodioxaphosphole)-2,2':2,13''-[12,14]dioxa-[13λ^5]phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane]-1''(15''),2''(11''),3'',5'',7'',9'',16'',18'',20'',22''-decaen-2-uide; tetrabutylammonium
• Synonyms: [Tetrabutylammonium][(Λ,R)-(1,1′-binaphthalene-2,2′diolato)(bis(tetrachlor-1,2-benzenediolato)phosphat(V))]; (Λ,R)-BINPHAT tetrabutylammonium salt; [四丁铵][(Λ,R)-(1,1′-联萘-2,2′二醇酸根)(双(四氯-1,2-苯二醇酸根)磷酸盐(V))]; (Λ,R)-BINPHAT

Database IDs

• MDL Number: MFCD10566955
• PubChem SID: 162234744
• PubChem CID: 71310447

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 184.448 cm^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (31P-NMR)
• Impurities: ≤5.0% Δ-TRISPHAT tetrabutylammonium salt
• Empirical Formula (Hill Notation): C32H12Cl8O6P · C16H36N

DETAILS

Sigma Aldrich - 669873

Application
Chiral anion mediated asymmetric chemistry1,2,3
Packaging
100, 500 mg in glass bottle