22-chloro-2,7,12,17-tetrakis(4-methoxyphenyl)-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: 139931
• Molecular Formular: C48H46ClFeN4O4
• Molecular Mass: 834.20124
• Monoisotopic Mass: 833.25569615
• SMILES: COc1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Fe]4Cl)c1ccc(cc1)OC)C=C5)c1ccc(cc1)OC)cc3)c1ccc(cc1)OC)C=C2
• Canonical SMILES: COc1ccc(cc1)C1C2C=CC(N2)C(c2ccc(cc2)OC)c2n3[Fe](n4c1ccc4C(C1C=CC(N1)C(c3cc2)c1ccc(cc1)OC)c1ccc(cc1)OC)Cl
• InChI: InChI=1S/C48H46N4O4.ClH.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;/h5-28,37,39,42,44-49,52H,1-4H3;1H;/q-2;;+3/p-1
• InChIKey: UUMBFHXWACWQRZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-chloro-2,7,12,17-tetrakis(4-methoxyphenyl)-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-tetrakis(4-methoxyphenyl)-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: 5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine iron(III) chloride; 5,10,15,20-四(4-甲氧苯基)-21H,23H-卟吩氯化铁(III)

Database IDs

• CAS Number: 36995-20-7
• MDL Number: MFCD00012405
• PubChem SID: 24858289

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18145725
• LogD (pH = 7.4): 1.2327294
• Log P: 7.3687
• Molar Refractivity: 230.8465 cm^3
• Polarizability: 90.37741 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 421 nm

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C48H36ClFeN4O4

DETAILS

Sigma Aldrich - 303038

Packaging
100 mg in glass bottle