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22112-78-3 molecular structure
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2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

ChemBase ID: 158726
Molecular Formular: C48H38N4O4
Molecular Mass: 734.83972
Monoisotopic Mass: 734.28930572
SMILES and InChIs

SMILES:
COc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)OC)/C=C4)/c1ccc(cc1)OC)/cc3)/c1ccc(cc1)OC)C=C2
Canonical SMILES:
COc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)OC)/C=C3)\c1ccc(cc1)OC)/[nH]2)/c1ccc(cc1)OC
InChI:
InChI=1S/C48H38N4O4/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKey:
PJOJZHHAECOAFH-PJEPRTEXSA-N

Cite this record

CBID:158726 http://www.chembase.cn/molecule-158726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
IUPAC Traditional name
2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
Synonyms
meso-Tetrakis(4-methoxyphenyl)porphine
5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine
间-四羟乙基(4-甲氧苯基)卟啉
CAS Number
22112-78-3
EC Number
000-000-0
MDL Number
MFCD00012072
MFCD09909566
PubChem SID
162252862
24855247
PubChem CID
140886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 140886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.407351  H Acceptors
H Donor LogD (pH = 5.5) 10.507603 
LogD (pH = 7.4) 10.589202  Log P 10.590296 
Molar Refractivity 218.8542 cm3 Polarizability 95.36181 Å3
Polar Surface Area 94.28 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 424 nm expand Show data source
λmax 653 nm (2nd) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Compostion
Dye content, 95% expand Show data source
Empirical Formula (Hill Notation)
C48H38N4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252883 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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