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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
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ChemBase ID:
303175
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Molecular Formular:
C88H56Fe2N8O
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Molecular Mass:
1353.12924
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Monoisotopic Mass:
1352.32758345
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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
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Cite this record
CBID:303175 http://www.chembase.cn/molecule-303175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Iron(III) meso-tetraphenylporphine-mu-oxo dimer
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间-四苯基卟吩氧化铁(III)二聚体
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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Acid pKa
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14.33949
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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11.145424
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LogD (pH = 7.4)
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11.219986
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Log P
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11.220981
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Molar Refractivity
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194.2228 cm3
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Polarizability
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85.33784 Å3
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Polar Surface Area
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51.56 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
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Apperance
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Solid
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 Show
data source
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TSCA Listed
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否
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent
