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-hexaen-22-yl acetate

• ChemBase ID: 136801
• Molecular Formular: C38H57FeN4O2
• Molecular Mass: 657.72978
• Monoisotopic Mass: 657.38308958
• SMILES: CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Fe]3OC(=O)C)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)OC(=O)C)CC
• InChI: InChI=1S/C36H54N4.C2H4O2.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;1-2(3)4;/h29-30,35-37,40H,9-20H2,1-8H3;1H3,(H,3,4);/q-2;;+3/p-1
• InChIKey: COLJUHFAOCTCOK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-hexaen-22-yl acetate
• IUPAC Traditional name: 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-hexaen-22-yl acetate
• Synonyms: 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine iron(III) acetate; 2,3,7,8,12,13,17,18-辛乙基-21H,23H-卟吩铁(III)醋酸

Database IDs

• CAS Number: 41697-90-9
• MDL Number: MFCD00134538
• PubChem SID: 162231070; 24863791
• PubChem CID: 71309990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7358496
• LogD (pH = 7.4): 0.040294748
• Log P: 6.4619
• Molar Refractivity: 186.6287 cm^3
• Polarizability: 73.72364 Å^3
• Polar Surface Area: 60.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 395 nm

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C38H47FeN4O2