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Molecule
2,18-Dimethyl 7,12-Diethenyl-3,8,13,17-Tetramethyl-21H,23H-Porphine-2,18-Dipropanoate
CAS: 5522-66-7 · C36H38N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5522-66-7
- Molecular Formula
- C36H38N4O4
- Molecular Mass
- 590.72 g/mol
Identifiers
CAS Registry Number
5522-66-7
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
InChI Key
WASRLAPXOHTNAX-ZYXFLHOESA-N
InChI
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15?,28-15-,29-16-,30-17-,31-16?,32-17?,33-18?,34-18-
Names and Synonyms
- 2,18-Dimethyl 7,12-Diethenyl-3,8,13,17-Tetramethyl-21H,23H-Porphine-2,18-Dipropanoate Systematic Name
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, 2,18-dimethyl ester Synonym
- 2,18-Porphinedipropionic acid, 3,7,12,17-tetramethyl-8,13-divinyl-, dimethyl ester Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, dimethyl ester Synonym
- Protoporphyrin IX di-Me ester Synonym
- Protoporphyrin dimethyl ester Synonym
- 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate Synonym
- Protoporphyrin IX dimethyl ester Synonym
- Protoporphyrin IX methyl ester Synonym
- NSC 19666 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 590.72 g/mol | CAS Common Chemistry |
| 590.7240000000004 g/mol | RDKit | |
| 590.724 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)OC)C(C=C)=C4C)C(C=C)=C3C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15?,28-15-,29-16-,30-17-,31-16?,32-17?,33-18?,34-18- | CAS Common Chemistry |
| InChI Key | InChIKey=WASRLAPXOHTNAX-ZYXFLHOESA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.96000000000002 Ų | RDKit |
| 109.96 Ų | RDKit | |
| 101.32 Ų | chempirical lib | |
| LogP | 7.680840000000008 | RDKit |
| 7.6808 | RDKit | |
| Molar Refractivity | 177.32639999999958 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 590.2893056959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 590.72 g/mol. Edit any field — others recompute live.
