(1Z,6Z,12Z,17Z)-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-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

• ChemBase ID: 303073
• Molecular Formular: C44H28ClFeN4
• Molecular Mass: 704.01792
• Monoisotopic Mass: 703.1351871
• SMILES: c1ccc(cc1)C1=c2ccc3=C(C4=NC(=C(c5ccc(n5[Fe](n23)Cl)C(=C2N=C1C=C2)c1ccccc1)c1ccccc1)C=C4)c1ccccc1
• Canonical SMILES: Cl[Fe]1n2c3ccc2C(=C2C=CC(=N2)C(=c2n1c(=C(C1=NC(=C3c3ccccc3)C=C1)c1ccccc1)cc2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H28N4.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;;/h1-28H;1H;/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: ZDYSAMCSFRQDMN-YKKPBKTHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-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-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-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-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• Synonyms: 5,10,15,20-Tetraphenyl-21H,23H-porphine iron(III) chloride; Iron(III) meso-tetraphenylporphine chloride; 间-四苯基卟啉氯化铁(III)

Database IDs

• CAS Number: 16456-81-8
• MDL Number: MFCD00012152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.136308
• LogD (pH = 7.4): 12.138867
• Log P: 12.1389
• Molar Refractivity: 200.3591 cm^3
• Polarizability: 89.701195 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• TSCA Listed: 否