[(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris(2-oxo-2-propoxyethyl)-4,8,13,18-tetrakis(3-oxo-3-propoxypropyl)-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-21-yl]cobaltdicarbonitrile

• ChemBase ID: 158045
• Molecular Formular: C68H101CoN6O14
• Molecular Mass: 1285.49454
• Monoisotopic Mass: 1284.67077194
• SMILES: CCCOC(=O)CC[C@@H]1/C/2=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)OCCC)CC(=O)OCCC)[C@]4([C@@]([C@@H](C(=N4)/C(=C(/[C@@]1(C)CC(=O)OCCC)\N2[Co](C#N)C#N)/C)CCC(=O)OCCC)(C)CC(=O)OCCC)C)/C)/[C@H](C3(C)C)CCC(=O)OCCC
• Canonical SMILES: CCCOC(=O)CC[C@@H]1C2=N[C@@]([C@@]1(C)CC(=O)OCCC)(C)C1N=C([C@]([C@H]1CC(=O)OCCC)(C)CCC(=O)OCCC)/C(=C/1\N=C(/C=C/3\N(/C(=C\2/C)/[C@@](C)(CC(=O)OCCC)[C@@H]3CCC(=O)OCCC)[Co](C#N)C#N)C([C@@H]1CCC(=O)OCCC)(C)C)/C
• InChI: InChI=1S/C66H101N4O14.2CN.Co/c1-16-31-78-50(71)26-23-44-48-39-49-62(10,11)45(24-27-51(72)79-32-17-2)57(68-49)42(8)59-63(12,30-29-53(74)81-34-19-4)47(38-54(75)82-35-20-5)61(69-59)66(15)65(14,41-56(77)84-37-22-7)46(25-28-52(73)80-33-18-3)58(70-66)43(9)60(67-48)64(44,13)40-55(76)83-36-21-6;2*1-2;/h39,44-47,61H,16-38,40-41H2,1-15H3;;;/q-1;;;+1/t44-,45-,46-,47+,61?,63-,64+,65+,66+;;;/m1.../s1
• InChIKey: ISWKZOZLNIEXOZ-GRQAXCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris(2-oxo-2-propoxyethyl)-4,8,13,18-tetrakis(3-oxo-3-propoxypropyl)-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-21-yl]cobaltdicarbonitrile
• IUPAC Traditional name: [(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris(2-oxo-2-propoxyethyl)-4,8,13,18-tetrakis(3-oxo-3-propoxypropyl)-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-21-yl]cobaltdicarbonitrile
• Synonyms: Dicyanocobyrinic acid heptapropyl ester; Nitrite ionophore II; 二氰基钴啉酸七丙酯; 亚硝酸根离子载体 II

Database IDs

• CAS Number: 93441-85-1
• MDL Number: MFCD00213828
• PubChem SID: 24886430; 162252181
• PubChem CID: 16218449

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 4.586924
• LogD (pH = 7.4): 7.7189684
• Log P: 8.9007
• Molar Refractivity: 336.3453 cm^3
• Polarizability: 133.5173 Å^3
• Polar Surface Area: 272.0 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37-43
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H317-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C68H101CoN6O14

DETAILS

Sigma Aldrich - 72593

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore used for the determination of nitrogen oxide gas1,2
Physical form
solution in 0.5 mL tetrahydrofuran
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH