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14074-80-7 molecular structure
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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

ChemBase ID: 147118
Molecular Formular: C44H38N4Zn
Molecular Mass: 688.17932
Monoisotopic Mass: 686.23878924
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

Cite this record

CBID:147118 http://www.chembase.cn/molecule-147118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
meso-Tetraphenylporphine
TPP
Zinc TPP
5,10,15,20-Tetraphenyl-21H,23H-porphine zinc
内消旋-四苯基卟吩
四苯基卟啉
四苯基卟啉锌
5,10,15,20-四苯基-21H,23H-卟吩锌
CAS Number
14074-80-7
MDL Number
MFCD00012155
PubChem SID
24855186
24855187
162241309
PubChem CID
71311260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.59402716  LogD (pH = 7.4) 0.4166237 
Log P 6.595  Molar Refractivity 198.8574 cm3
Polarizability 78.44168 Å3 Polar Surface Area 33.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 418 nm expand Show data source
λmax 556 nm (2nd) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
OLED Device Performance
ITO/TPD/Alq3:TPP (3%)/Alq3/Mg:Ag1• Color: red• Max. Luminance: 42 V• Max. EQE: 0.07 % expand Show data source
Empirical Formula (Hill Notation)
C44H28N4Zn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252166 external link
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - 252174 external link
Packaging
25 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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