4-[22-chloro-7,12,17-tris(4-sulfophenyl)-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-hexaen-2-yl]benzene-1-sulfonic acid

• ChemBase ID: 147843
• Molecular Formular: C44H38ClMnN4O12S4
• Molecular Mass: 1033.443169
• Monoisotopic Mass: 1032.04380446
• SMILES: c1c(ccc(c1)S(=O)(=O)O)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Mn]4Cl)c1ccc(cc1)S(=O)(=O)O)C=C5)c1ccc(cc1)S(=O)(=O)O)cc3)c1ccc(cc1)S(=O)(=O)O)C=C2
• Canonical SMILES: Cl[Mn]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccc(cc3)S(=O)(=O)O)C=C1)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O)N2)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C44H38N4O12S4.ClH.Mn/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;/h1-24,33,35,38,40-45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);1H;/q-2;;+3/p-1
• InChIKey: SKGTXXPJFZRCNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[22-chloro-7,12,17-tris(4-sulfophenyl)-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-hexaen-2-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[22-chloro-7,12,17-tris(4-sulfophenyl)-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-hexaen-2-yl]benzenesulfonic acid
• Synonyms: 5,10,15,20-Tetrakis(4-sulfonatophenyl)-21H,23H-porphine manganese(III) chloride; 5,10,15,20-四(4-磺酰苯基)-21H,23H-卟吩氯化锰(III)

Database IDs

• CAS Number: 90587-86-3
• MDL Number: MFCD00216662
• PubChem SID: 24867706

CALCULATED PROPERTIES

• Acid pKa: -2.8200834
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -5.032649
• LogD (pH = 7.4): -5.0332007
• Log P: -3.9346378
• Molar Refractivity: 247.4837 cm^3
• Polarizability: 98.808136 Å^3
• Polar Surface Area: 251.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 466 nm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2585 8/PG 3

Product Information

• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C44H28ClMnN4O12S4

DETAILS

Sigma Aldrich - 441813

Packaging
100 mg in glass bottle