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14609-54-2 molecular structure
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4-[7,12,17-tris(4-carboxyphenyl)-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]benzoic acid

ChemBase ID: 150615
Molecular Formular: C48H30N4O8
Molecular Mass: 790.7738
Monoisotopic Mass: 790.20636394
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)O)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)C(=O)O)/C=C4)/c1ccc(cc1)C(=O)O)/cc3)/c1ccc(cc1)C(=O)O)C=C2
Canonical SMILES:
OC(=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)C(=O)O)/C=C3)\c1ccc(cc1)C(=O)O)/[nH]2)/c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKey:
HHDUMDVQUCBCEY-LWQDQPMZSA-N

Cite this record

CBID:150615 http://www.chembase.cn/molecule-150615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[7,12,17-tris(4-carboxyphenyl)-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]benzoic acid
IUPAC Traditional name
4-[7,12,17-tris(4-carboxyphenyl)-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]benzoic acid
Synonyms
meso-Tetraphenylporphine-4,4′,4″,4″′-tetracarboxylic acid
4,4′,4′′,4′′′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)
4,4′,4′′,4′′′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)
Nickel ionophore II
内消旋-四苯基卟吩-4,4′,4″,4″′-四甲酸
中-四(4-羧基苯基)卟吩
中-四(4-羧基苯基)卟吩
镍离子载体 II
CAS Number
14609-54-2
MDL Number
MFCD00064860
PubChem SID
162244776
24863608
24866385
PubChem CID
5479495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5479495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6608257  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.7020202 
LogD (pH = 7.4) -2.777591  Log P 7.113699 
Molar Refractivity 222.0262 cm3 Polarizability 94.15798 Å3
Polar Surface Area 206.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 411 nm 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
Grade
Selectophore™ expand Show data source
Compostion
Dye content, 75% expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C48H30N4O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 379077 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 42156 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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