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106456-81-9 molecular structure
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2,7,12,17-tetrakis[4-(prop-2-en-1-yloxy)phenyl]-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: 158562
Molecular Formular: C56H46N4O4
Molecular Mass: 838.98884
Monoisotopic Mass: 838.35190597
SMILES and InChIs

SMILES:
C=CCOc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)OCC=C)/C=C4)/c1ccc(cc1)OCC=C)/cc3)/c1ccc(cc1)OCC=C)C=C2
Canonical SMILES:
C=CCOc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)OCC=C)/C=C3)\c1ccc(cc1)OCC=C)/[nH]2)/c1ccc(cc1)OCC=C
InChI:
InChI=1S/C56H46N4O4/c1-5-33-61-41-17-9-37(10-18-41)53-45-25-27-47(57-45)54(38-11-19-42(20-12-38)62-34-6-2)49-29-31-51(59-49)56(40-15-23-44(24-16-40)64-36-8-4)52-32-30-50(60-52)55(48-28-26-46(53)58-48)39-13-21-43(22-14-39)63-35-7-3/h5-32,57,60H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKey:
TXPIYPFMEBQQFI-YFLSTINXSA-N

Cite this record

CBID:158562 http://www.chembase.cn/molecule-158562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,12,17-tetrakis[4-(prop-2-en-1-yloxy)phenyl]-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-(prop-2-en-1-yloxy)phenyl]-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
5,10,15,20-Tetrakis[4-(allyloxy)phenyl]-21H,23H-porphine
CAS Number
106456-81-9
MDL Number
MFCD00302474
PubChem SID
162252698
24871016
PubChem CID
5149425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
474525 external link Add to cart Please log in.
Data Source Data ID
PubChem 5149425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.134021  H Acceptors
H Donor LogD (pH = 5.5) 13.2995405 
LogD (pH = 7.4) 13.51211  Log P 13.515295 
Molar Refractivity 255.505 cm3 Polarizability 109.232765 Å3
Polar Surface Area 94.28 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270-275 °C(lit.) expand Show data source
Absorption Wavelength
λmax 421 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 90% expand Show data source
Empirical Formula (Hill Notation)
C56H46N4O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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