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

• ChemBase ID: 146416
• Molecular Formular: C44H38ClFeN4
• Molecular Mass: 714.09732
• Monoisotopic Mass: 713.21343742
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Fe]4Cl)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: Cl[Fe]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccccc3)C=C1)c1ccccc1)c1ccccc1)N2)c1ccccc1
• InChI: InChI=1S/C44H38N4.ClH.Fe/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: GPUZSGJAOKVFNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-ferrahexacyclo[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-ferrahexacyclo[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 iron(III) chloride complex; meso-Tetraphenylporphyrin iron(III) chloride; 5,10,15,20-Tetraphenyl-21H,23H-porphine iron(III) chloride; 内消旋-四苯基卟啉氯化铁(III)络合物; 内消旋-四苯基卟啉氯化铁(III); 5,10,15,20-四苯基-21H,23H-卟吩氯化铁(III)

Database IDs

• CAS Number: 16456-81-8
• MDL Number: MFCD00012152
• Beilstein Number: 8469224
• PubChem SID: 24855684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1913252
• LogD (pH = 7.4): 2.2216363
• Log P: 8.3795
• Molar Refractivity: 204.9937 cm^3
• Polarizability: 80.344185 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 418 nm

Safety Information

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

Product Information

• Purity: ≥94% (HPLC); ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C44H28ClFeN4

DETAILS

Sigma Aldrich - 259071

Features and Benefits
Effective catalyst for the silylation of hydroxyl groups with hexamethyldisilazane at room temperature.1
Packaging
500 mg in glass bottle