(4R,9R)-16,22-di-tert-butyl-14,24-bis(heptadecafluorooctyl)-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene

• ChemBase ID: 142037
• Molecular Formular: C44H34CoF34N2O2
• Molecular Mass: 1327.6318688
• Monoisotopic Mass: 1327.14093282
• SMILES: CC(c1c2c(cc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C=N\[C@H]1[C@H](/N=C\c3c(c(cc(c3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)O[Co]O2)CCCC1)(C)C
• Canonical SMILES: CC(c1cc(cc2c1O[Co]Oc1c(/C=N\[C@H]3[C@H](/N=C\2)CCCC3)cc(cc1C(C)(C)C)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C
• InChI: InChI=1S/C44H36F34N2O2.Co/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78;/h11-16,23-24,81-82H,7-10H2,1-6H3;/q;+2/p-2/t23-,24-;/m1./s1
• InChIKey: YJBBSQQHIRISSR-BNUOYOMZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,9R)-16,22-di-tert-butyl-14,24-bis(heptadecafluorooctyl)-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• IUPAC Traditional name: (4R,9R)-16,22-di-tert-butyl-14,24-bis(heptadecafluorooctyl)-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• Synonyms: 2,2′-[trans-1,2-Cyclohexanediylbis(nitrilomethylidyne)]bis[6-tert-butyl-4-(perfluorooctyl)phenolato]cobalt(II); N,N′-Bis[3-tert-butyl-5-(perfluorooctyl)salicylidene]-trans-1,2-cyclohexanediamino-cobalt(II); N,N′-Bis[3-tert-butyl-5-(heptadecafluorooctyl)salicylidene]-trans-1,2-cyclohexanediamino-cobalt(II); 2,2′-[反式-1,2-环己烷二基双(次氮基次甲基)]双[6-叔丁基-4-(全氟辛基)苯酚根合]钴(II); N,N′-双[3-叔丁基-5-(全氟辛基)亚水杨基]-反式-1,2-环己烷二氨基-钴(II); N,N′-双[3-叔丁基-5-(十七氟辛基)亚水杨基]-反式-1,2-环己烷二氨基-钴(II)

Database IDs

• MDL Number: MFCD04973851
• PubChem SID: 24845692; 162236268
• PubChem CID: 11240352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 21.294384
• LogD (pH = 7.4): 21.31809
• Log P: 21.3184
• Molar Refractivity: 209.4702 cm^3
• Polarizability: 79.87884 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: technical
• Empirical Formula (Hill Notation): C44H34CoF34N2O2

DETAILS

Sigma Aldrich - 04168

Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.