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5,10,15,20-Tetrakis(4-Aminophenyl)Porphyrin
CAS: 22112-84-1 | C44H34N8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
22112-84-1
Molecular Formula:
C44H34N8
Molecular Mass:
674.81 g/mol
Names and Synonyms:
5,10,15,20-Tetrakis(4-Aminophenyl)Porphyrin
Benzenamine, 4,4′,4′′,4′′′-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-
Porphine, 5,10,15,20-tetrakis(p-aminophenyl)-
4,4′,4′′,4′′′-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis[benzenamine]
Tetrakis(p-aminophenyl)porphyrin
α,β,γ,δ-Tetrakis(4-aminophenyl)porphine
Tetra(p-aminophenyl)porphyrin
5,10,15,20-Tetrakis(4-aminophenyl)porphyrin
meso-Tetrakis(4-aminophenyl)porphyrin
5,10,15,20-Tetrakis(4-aminophenyl)porphine
meso-Tetra(p-aminophenyl)porphine
meso-Tetra(4-aminophenyl)porphyrin
meso-Tetrakis(p-aminophenyl)porphine
5,10,15,20-Tetrakis(p-aminophenyl)porphyrin
5,10,15,20-Tetrakis(4-aminophenyl)-21H,23H-porphine
5,10,15,20-Tetra(4-aminophenyl)porphyrin
T 1494
Identifiers:
SMILES:
Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(N)cc3)c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc2C=C4)C=C3)cc1
InChI:
InChI=1S/C44H34N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H,45-48H2/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40?
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 674.81 g/mol | CAS Common Chemistry |
| 674.8120000000001 g/mol | RDKit | |
| 674.290643088 g/mol | RDKit | |
| Canonical SMILES | N1=C2C=CC1=C(C3=CC=C(N)C=C3)C4=CC=C(N4)C(=C5N=C(C=C5)C(C6=CC=C(N)C=C6)=C7C=CC(N7)=C2C=8C=CC(N)=CC8)C=9C=CC(N)=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/C44H34N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H,45-48H2/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40? | CAS Common Chemistry |
| InChI Key | InChIKey=REPFNYFEIOZRLM-VQHGFYMWSA-N | CAS Common Chemistry |
| Name | 5,10,15,20-Tetrakis(4-aminophenyl)porphyrin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 161.44 Ų | RDKit |
| LogP | 9.652399999999998 | RDKit |
| Molar Refractivity | 218.25099999999975 | RDKit |
