22-chloro-2,7,12,17-tetrakis(pyridin-4-yl)-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; tetrakis(chloromethane)

• ChemBase ID: 145842
• Molecular Formular: C44H46Cl5MnN8
• Molecular Mass: 919.092689
• Monoisotopic Mass: 916.16685201
• SMILES: CCl.CCl.CCl.CCl.c1c2n3c(c1)C(C1NC(C(c4n(c(C(C5NC(C2c2ccncc2)C=C5)c2ccncc2)cc4)[Mn]3Cl)c2ccncc2)C=C1)c1ccncc1
• Canonical SMILES: Cl[Mn]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccncc3)C=C1)c1ccncc1)c1ccncc1)N2)c1ccncc1.ClC.ClC.ClC.ClC
• InChI: InChI=1S/C40H34N8.4CH3Cl.ClH.Mn/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;4*1-2;;/h1-24,29-30,35-40,45,48H;4*1H3;1H;/q-2;;;;;;+3/p-1
• InChIKey: UXFBUTUVSLLDMQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-chloro-2,7,12,17-tetrakis(pyridin-4-yl)-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; tetrakis(chloromethane)
• IUPAC Traditional name: 22-chloro-2,7,12,17-tetrakis(pyridin-4-yl)-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; tetrakis(methyl chloride)
• Synonyms: Manganese(III) 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine chloride tetrakis(methochloride); 氯化锰(III) 5,10,15,20-四(4-吡啶基)-21H,23H-卟吩氯化四甲氯化物

Database IDs

• CAS Number: 125565-45-9
• MDL Number: MFCD00274660

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.442803
• LogD (pH = 7.4): -3.816443
• Log P: 1.9819
• Molar Refractivity: 196.3661 cm^3
• Polarizability: 76.64727 Å^3
• Polar Surface Area: 85.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 462 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

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C44H36Cl5MnN8

DETAILS

Sigma Aldrich - 453161

Packaging
500 mg in glass bottle