22-chloro-4,5,9,10,14,15,19,20-octaethyl-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: 149001
• Molecular Formular: C36H54ClFeN4
• Molecular Mass: 634.13876
• Monoisotopic Mass: 633.33863793
• SMILES: CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Fe]3Cl)C(=C1CC)CC)CC
• Canonical SMILES: CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Fe](n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)Cl)CC
• InChI: InChI=1S/C36H54N4.ClH.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;;/h29-30,35-37,40H,9-20H2,1-8H3;1H;/q-2;;+3/p-1
• InChIKey: PQGSNPRNDRRIQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-chloro-4,5,9,10,14,15,19,20-octaethyl-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-4,5,9,10,14,15,19,20-octaethyl-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: 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine iron(III) chloride; 氯(2,3,7,8,12,13,17,18-辛乙基啉)铁(III)

Database IDs

• CAS Number: 28755-93-3
• MDL Number: MFCD00011614
• PubChem SID: 24855420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.045061026
• LogD (pH = 7.4): 0.7183126
• Log P: 7.1531
• Molar Refractivity: 181.0489 cm^3
• Polarizability: 71.09709 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 382 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): C36H44ClFeN4

DETAILS

Sigma Aldrich - 257532

Packaging
100 mg in glass bottle