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Molecule
Tetraphenylporphyrin
CAS: 917-23-7 · C44H30N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 917-23-7
- Molecular Formula
- C44H30N4
- Molecular Mass
- 614.75 g/mol
Identifiers
CAS Registry Number
917-23-7
SMILES
C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChI Key
YNHJECZULSZAQK-VQHGFYMWSA-N
InChI
InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40?
Names and Synonyms
- Tetraphenylporphyrin Synonym
- 21H,23H-Porphine, 5,10,15,20-tetraphenyl- Synonym
- Porphine, 5,10,15,20-tetraphenyl- Synonym
- Porphine, α,β,γ,δ-tetraphenyl- Synonym
- 5,10,15,20-Tetraphenyl-21H,23H-porphine Synonym
- α,β,γ,δ-Tetraphenylporphine Synonym
- meso-Tetraphenylporphine Synonym
- Tetraphenylporphyrin Synonym
- Tetraphenylporphine Synonym
- meso-Tetraphenylporphyrin Synonym
- 5,10,15,20-Tetraphenylporphine Synonym
- 5,10,15,20-Tetraphenylporphyrin Synonym
- TPP Synonym
- TPP (chelating agent) Synonym
- 5,10,15,20-Tetraphenyl-21H,23H-porphyrin Synonym
- NSC 18506 Synonym
- NSC 640184 Synonym
- 5,10,15,20-Tetraphenyl-22H,24H-prophyrin Synonym
- 5,10,15,20-Tetraphenyl-21H,23H-porphrin Synonym
- A 5012 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.75 g/mol | CAS Common Chemistry |
| 614.7520000000002 g/mol | RDKit | |
| 614.752 g/mol | RDKit | |
| 615.76 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.64 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraphenylporphyrin | CAS Common Chemistry |
| Canonical SMILES | N1=C2C=CC1=C(C=3C=CC=CC3)C4=CC=C(N4)C(=C5N=C(C=C5)C(C=6C=CC=CC6)=C7C=CC(N7)=C2C=8C=CC=CC8)C=9C=CC=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40? | CAS Common Chemistry |
| InChI Key | InChIKey=YNHJECZULSZAQK-VQHGFYMWSA-N | CAS Common Chemistry |
| Melting Point | 444 °C | CAS Common Chemistry |
| Name | Tetraphenylporphyrin | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 57.36 Ų | RDKit |
| LogP | 11.323599999999987 | RDKit |
| 11.3236 | RDKit | |
| Molar Refractivity | 200.60139999999961 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 614.2470469600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 614.75 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
