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2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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ChemBase ID:
147118
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Molecular Formular:
C44H38N4Zn
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Molecular Mass:
688.17932
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Monoisotopic Mass:
686.23878924
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SMILES and InChIs
SMILES:
c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Zn]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
Canonical SMILES:
C1=CC2NC1C(c1ccccc1)c1ccc3n1[Zn]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1
InChI:
InChI=1S/C44H38N4.Zn/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;/h1-28,33,35,38,40-45,48H;/q-2;+2
InChIKey:
RJONYVNTTSGIRI-UHFFFAOYSA-N
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Cite this record
CBID:147118 http://www.chembase.cn/molecule-147118.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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IUPAC Traditional name
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2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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Synonyms
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meso-Tetraphenylporphine
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TPP
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Zinc TPP
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5,10,15,20-Tetraphenyl-21H,23H-porphine zinc
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内消旋-四苯基卟吩
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四苯基卟啉
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四苯基卟啉锌
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5,10,15,20-四苯基-21H,23H-卟吩锌
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-0.59402716
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LogD (pH = 7.4)
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0.4166237
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Log P
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6.595
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Molar Refractivity
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198.8574 cm3
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Polarizability
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78.44168 Å3
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Polar Surface Area
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33.92 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent