Back to Search
Molecule
Tetra(4-Pyridyl)Porphyrin
CAS: 16834-13-2 · C40H26N8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16834-13-2
- Molecular Formula
- C40H26N8
- Molecular Mass
- 618.70 g/mol
Identifiers
CAS Registry Number
16834-13-2
SMILES
C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1
InChI Key
DNZSHSJERXNJGX-BCWCAWDXSA-N
InChI
InChI=1S/C40H26N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24,45,48H/b37-29-,37-31?,38-30-,38-32?,39-33-,39-35?,40-34-,40-36?
Names and Synonyms
- Tetra(4-Pyridyl)Porphyrin Common Name
- 21H,23H-Porphine, 5,10,15,20-tetra-4-pyridinyl- Synonym
- Porphine, 5,10,15,20-tetra-4-pyridyl- Synonym
- Porphine, α,β,γ,δ-tetra-4-pyridyl- Synonym
- 5,10,15,20-Tetra-4-pyridinyl-21H,23H-porphine Synonym
- α,β,γ,δ-Tetra-4-pyridylporphine Synonym
- Tetrakis(4-pyridyl)porphine Synonym
- 5,10,15,20-Tetra(4-pyridyl)porphine Synonym
- Tetrakis(4-pyridyl)porphyrin Synonym
- Tetra(4-pyridyl)porphyrin Synonym
- meso-Tetra(4-pyridyl)porphyrin Synonym
- 5,10,15,20-Tetra(4-pyridyl)porphyrin Synonym
- Mesotetra(4-pyridyl)porphyrin Synonym
- meso-Tetrakis(4-pyridyl)porphine Synonym
- 5,10,15,20-Tetrakis(4-pyridyl)-21H,23H-porphine Synonym
- meso-Tetrakis(4-pyridyl)porphyrin Synonym
- 5,10,15,20-Tetrakis(4′-N-pyridyl)porphyrin Synonym
- 5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphine Synonym
- meso-Tetra(4-pyridyl)porphine Synonym
- 5,10,15,20-Tetrakis(4-pyridyl)porphyrin Synonym
- 5,10,15,20-Tetrakis(4-pyridinyl)-21H,23H-porphine Synonym
- Tetra(4-pyridyl)porphine Synonym
- α,β,γ,δ-Tetrakis(4-pyridyl)porphine Synonym
- 5,10,15,20-Tetrakis(4-pyridyl)-21H,23H-porphyrin Synonym
- meso-Tetrakis(pyridin-4-yl)porphine Synonym
- 5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphyrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 618.70 g/mol | CAS Common Chemistry |
| 618.7040000000001 g/mol | RDKit | |
| 618.704 g/mol | RDKit | |
| 619.712 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC(=CC1)C2=C3N=C(C=C3)C(C=4C=CN=CC4)=C5C=CC(N5)=C(C6=NC(C=C6)=C(C=7C=CN=CC7)C8=CC=C2N8)C=9C=CN=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/C40H26N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24,45,48H/b37-29-,37-31?,38-30-,38-32?,39-33-,39-35?,40-34-,40-36? | CAS Common Chemistry |
| InChI Key | InChIKey=DNZSHSJERXNJGX-BCWCAWDXSA-N | CAS Common Chemistry |
| Name | Tetra(4-pyridyl)porphyrin | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 108.92 Ų | RDKit |
| 98.19 Ų | chempirical lib | |
| LogP | 8.903600000000003 | RDKit |
| 8.9036 | RDKit | |
| Molar Refractivity | 191.78139999999965 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 618.2280428320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 618.70 g/mol. Edit any field — others recompute live.
