38-chloro-9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22,24,26,28(40),29(34),30,32,35-octadecaene

• ChemBase ID: 149062
• Molecular Formular: C32H18ClMnN8
• Molecular Mass: 604.929969
• Monoisotopic Mass: 604.0723404
• SMILES: c1ccc2c(c1)c1=NC3c4ccccc4C(=N3)N=C3c4ccccc4C4N3[Mn](n1c2=NC1=NC(=N4)c2c1cccc2)Cl
• Canonical SMILES: Cl[Mn]1N2C3N=C4N=C(N=c5n1c(=NC1N=C(N=C2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H18N8.ClH.Mn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16,25,30H;1H;/q-2;;+3/p-1
• InChIKey: DQZJHBHXZYWQLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22,24,26,28(40),29(34),30,32,35-octadecaene
• IUPAC Traditional name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-2,4,6,8,10(41),11,13,15,18,20,22,24,26,28(40),29(34),30,32,35-octadecaene
• Synonyms: Manganese(III) phthalocyanine chloride; 酞菁氯化锰(III)

Database IDs

• CAS Number: 53432-32-9
• MDL Number: MFCD00192258
• PubChem SID: 24864552

CALCULATED PROPERTIES

• Acid pKa: 13.396763
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.547292
• LogD (pH = 7.4): 6.5472994
• Log P: 6.5473
• Molar Refractivity: 158.2145 cm^3
• Polarizability: 61.12071 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 726 nm

Safety Information

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

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C32H16ClMnN8

DETAILS

Sigma Aldrich - 393932

Packaging
5 g in glass bottle