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

• ChemBase ID: 145309
• Molecular Formular: C44H38ClMnN4
• Molecular Mass: 713.190369
• Monoisotopic Mass: 712.21654502
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Mn]4Cl)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: Cl[Mn]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccccc3)C=C1)c1ccccc1)c1ccccc1)N2)c1ccccc1
• InChI: InChI=1S/C44H38N4.ClH.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28,33,35,38,40-45,48H;1H;/q-2;;+3/p-1
• InChIKey: QIVOWIMNIQBKLE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[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: 22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[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: meso-Tetraphenylporphyrin manganese(III) chloride complex; 5,10,15,20-Tetraphenyl-21H,23H-porphine manganese(III) chloride; meso-Tetraphenylporphyrin manganese(III)-chloride complex; Chloride ionophore I; 内消旋-四苯基卟啉氯化锰(III)络合物; 5,10,15,20-四苯基-21H,23H-卟吩氯化锰(III); 5,10,15,20-四苯基-21H,23H-卟吩氯化锰; 氯离子载体 I

Database IDs

• CAS Number: 32195-55-4
• MDL Number: MFCD00012153
• Beilstein Number: 5699425
• PubChem SID: 24855405; 24854966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.041325197
• LogD (pH = 7.4): 1.0716363
• Log P: 7.2295
• Molar Refractivity: 204.9937 cm^3
• Polarizability: 80.28249 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 583 nm (2nd); λmax 618 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C44H28ClMnN4

DETAILS

Sigma Aldrich - 254754

Packaging
500 mg in glass bottle

Sigma Aldrich - 24897

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Chloride ionophore used in a cellulose acetate membrane electrode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH