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35218-75-8 molecular structure
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4-[7,12,17-tris(4-sulfophenyl)-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-undecaen-2-yl]benzene-1-sulfonic acid

ChemBase ID: 158289
Molecular Formular: C44H30N4O12S4
Molecular Mass: 934.9886
Monoisotopic Mass: 934.07430642
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)O)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)S(=O)(=O)O)/C=C4)/c1ccc(cc1)S(=O)(=O)O)/cc3)/c1ccc(cc1)S(=O)(=O)O)C=C2
Canonical SMILES:
OS(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)S(=O)(=O)O)/C=C3)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)/c1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKey:
PBHVCRIXMXQXPD-LWQDQPMZSA-N

Cite this record

CBID:158289 http://www.chembase.cn/molecule-158289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[7,12,17-tris(4-sulfophenyl)-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-undecaen-2-yl]benzene-1-sulfonic acid
IUPAC Traditional name
4-[7,12,17-tris(4-sulfophenyl)-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-undecaen-2-yl]benzenesulfonic acid
Synonyms
meso-Tetraphenylporphine-4,4′,4″,4″′-tetrasulfonic acid
4,4′,4″,4″′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzenesulfonic acid)
内消旋(4-磺酸苯基)卟吩
4,4′,4″,4″′-(卟吩-5,10,15,20-四基)四(苯磺酸)
CAS Number
35218-75-8
MDL Number
MFCD00070632
Beilstein Number
4227566
PubChem SID
162252425
24889223
PubChem CID
49561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
89456 external link Add to cart Please log in.
Data Source Data ID
PubChem 49561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1030264  H Acceptors 14 
H Donor LogD (pH = 5.5) -1.668964 
LogD (pH = 7.4) -1.5625443  Log P -2.3274403 
Molar Refractivity 235.4914 cm3 Polarizability 102.91857 Å3
Polar Surface Area 274.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DB7339000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% expand Show data source
≥95.0% (HPLC) expand Show data source
Impurities
~9% water expand Show data source
Quality
for spectrophotometric det. of transition metals expand Show data source
Empirical Formula (Hill Notation)
C44H30N4O12S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 89456 external link
Analysis Note
max. Absorption (in Methanol): 412-416 nm
Other Notes
Reagent for the spectrophotometric determination of ultra trace amounts of transition metals1,2; determination by capillary zone electrophoresis3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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