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12582-61-5 molecular structure
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diiron(3+) ion bis(2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide) oxidandiide

ChemBase ID: 303175
Molecular Formular: C88H56Fe2N8O
Molecular Mass: 1353.12924
Monoisotopic Mass: 1352.32758345
SMILES and InChIs

SMILES:
c1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[n-]/c(=C(\C4=N/C(=C(\c5[n-]c1cc5)/c1ccccc1)/C=C4)/c1ccccc1)/cc3)/c1ccccc1)C=C2.c1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[n-]/c(=C(\C4=N/C(=C(\c5[n-]c1cc5)/c1ccccc1)/C=C4)/c1ccccc1)/cc3)/c1ccccc1)C=C2.[O-2].[Fe+3].[Fe+3]
Canonical SMILES:
c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.[O-2].[Fe+3].[Fe+3]
InChI:
InChI=1S/2C44H28N4.2Fe.O/c2*1-5-13-29(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;;;/h2*1-28H;;;/q2*-2;2*+3;-2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKey:
WCKRZSMOZMPKRU-QJIBVACRSA-N

Cite this record

CBID:303175 http://www.chembase.cn/molecule-303175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diiron(3+) ion bis(2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide) oxidandiide
IUPAC Traditional name
diiron(3+) ion bis(2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide) oxidandiide
Synonyms
Iron(III) meso-tetraphenylporphine-mu-oxo dimer
间-四苯基卟吩氧化铁(III)二聚体
CAS Number
12582-61-5
MDL Number
MFCD00058898

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.33949  H Acceptors
H Donor LogD (pH = 5.5) 11.145424 
LogD (pH = 7.4) 11.219986  Log P 11.220981 
Molar Refractivity 194.2228 cm3 Polarizability 85.33784 Å3
Polar Surface Area 51.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Solid expand Show data source
TSCA Listed
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DETAILS

DETAILS

REFERENCES

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PATENTS

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