(1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)

• ChemBase ID: 1484
• Molecular Formular: C20H12FeN4+++
• Molecular Mass: 364.18108
• Monoisotopic Mass: 364.0411339
• SMILES: c1cc2=CC3=NC(=Cc4ccc5C=C6C=CC(=N6)C=c1n2[Fe+3]n45)C=C3
• Canonical SMILES: C1=CC2=NC1=Cc1ccc3n1[Fe+3]n1c(=C2)ccc1=CC1=NC(=C3)C=C1
• InChI: InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
• InChIKey: ORDDZWUXFDJWPR-QDJBTJTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)
• Synonyms: Porphyrin Fe(III)

Database IDs

• PubChem SID: 46508850; 160964943
• PubChem CID: 11963739; 70789206

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7642694
• LogD (pH = 7.4): 4.766768
• Log P: 4.7668
• Molar Refractivity: 93.678 cm^3
• Polarizability: 43.200565 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -6.61
• Solubility (Water): 1.32e-04 g/l

DETAILS

DrugBank - DB01710

Drug information: experimental