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Meso-Tetra(4-carboxyphenyl)porphine

Catalog Number
ACM14609542-1
CAS Number
14609-54-2
Product Name
Meso-Tetra(4-carboxyphenyl)porphine
Structure
Category
Porphyrin-A4-porphyrin
Synonyms
4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-benzoicacid
IUPAC Name
4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoicacid
Molecular Weight
790.77
Molecular Formula
C48H30N4O8
Canonical SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)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)
InChI Key
HHDUMDVQUCBCEY-UHFFFAOYSA-N
Melting Point
>300 °C
Purity
97%
Density
1.462 ± 0.06 g/ml
Solubility
In water, 2.87X10-10 mg/L at 25 °C (est)
Appearance
Purple solid
Storage
Room temperature
Color/Form
Dark blue to purple to black powder
Complexity
1310
Compound Is Canonicalized
Yes
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Exact Mass
790.20636393g/mol
Formal Charge
0
Heavy Atom Count
60
Hydrogen Bond Acceptor Count
10
Hydrogen Bond Donor Count
6
Isotope Atom Count
0
Log P
log Kow = 10.97 (est)
MeSH Entry Terms
meso-tetra-(4-carboxyphenyl)porphine;TCPP;tetracarboxyphenylporphine
Monoisotopic Mass
790.20636393g/mol
Other Experimental
Potent photosensitizers ... activated by visible light /Porphyrins/;Henry's Law constant = 7.15X10-43 atm-cu m/mol at 25 °C (est)
Refractive Index
Index of refraction: 1.734
Rotatable Bond Count
8
Stability
Stable under recommended storage conditions.
Surface Tension
79.9 dyne/cm
Topological Polar Surface Area
207Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
UNII
E9892W6IMC
Vapor Pressure
3.37 mm Hg at 25 °C (est)
XLogP3
8.5
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