2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase ID: 148374
• Molecular Formular: C48H46CoN4O4
• Molecular Mass: 801.83644
• Monoisotopic Mass: 801.28510097
• SMILES: COc1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Co]4)c1ccc(cc1)OC)C=C5)c1ccc(cc1)OC)cc3)c1ccc(cc1)OC)C=C2
• Canonical SMILES: COc1ccc(cc1)C1C2C=CC(N2)C(c2ccc(cc2)OC)c2n3[Co]n4c1ccc4C(C1C=CC(C(c3cc2)c2ccc(cc2)OC)N1)c1ccc(cc1)OC
• InChI: InChI=1S/C48H46N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28,37,39,42,44-49,52H,1-4H3;/q-2;+2
• InChIKey: RCDUMZWQGUXLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• IUPAC Traditional name: 2,7,12,17-tetrakis(4-methoxyphenyl)-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• Synonyms: 5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine cobalt(II); TMOPP-Co; 5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrine cobalt(II) Complex; Arsenite Ionophore I; 5,10,15,20-四(4-甲氧苯基)-21H,23H-卟吩钴(II); 5,10,15,20-四(4-甲氧基苯基)紫菜碱钴(II) 络合物; 亚砷酸盐离子载体 I

Database IDs

• CAS Number: 28903-71-1
• MDL Number: MFCD00010724
• PubChem SID: 24856676; 162242550
• PubChem CID: 71311338

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2539257
• LogD (pH = 7.4): -0.22251035
• Log P: 5.9342
• Molar Refractivity: 224.7102 cm^3
• Polarizability: 88.26521 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 417 nm; λmax 530 nm (2nd)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C48H36CoN4O4

DETAILS

Sigma Aldrich - 275867

Application
Starting material in the synthesis of cobalt nitrosyl porphyrins for use in the study of the binding and activation of nitric oxide.1,2
Features and Benefits
Acts as a versatile catalyst during the oxidation of a wide range of organic substrates with dioxygen in the presence of 2-methylpropanal under ambient conditions.3
Packaging
1, 10 g in glass bottle

Sigma Aldrich - 30236

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH