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Molecule
Chlorin E6
CAS: 19660-77-6 · C34H36N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19660-77-6
- Molecular Formula
- C34H36N4O6
- Molecular Mass
- 596.68 g/mol
Identifiers
CAS Registry Number
19660-77-6
SMILES
C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChI Key
VAJLRIOJDADNAT-QXILTCMVSA-N
InChI
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?,33-22-/t17-,21-/m0/s1
Names and Synonyms
- Chlorin E6 Common Name
- Chlorin e6 Synonym
- Phytochlorin Synonym
- Phytochlorin e6 Synonym
- 21H,23H-Porphine-7-propanoic acid, 3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-, (7S,8S)- Synonym
- Photolon Synonym
- 2-Porphinepropionic acid, 18-carboxy-20-(carboxymethyl)-13-ethyl-2β,3-dihydro-3β,7,12,17-tetramethyl-8-vinyl- Synonym
- Chlorine e6 Synonym
- 21H,23H-Porphine-2-propanoic acid, 18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-, (2S-trans)- Synonym
- (7S,8S)-3-Carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoic acid Synonym
- Phytochlorine e6 Synonym
- Chlorine a6 Synonym
- Chlorin a6 Synonym
- Chlorophyllin Synonym
- Photochlorine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.68 g/mol | CAS Common Chemistry |
| 596.6840000000003 g/mol | RDKit | |
| 596.684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=2NC(=CC3=NC(=CC=4NC(C=C5N=C(C2CC(=O)O)C(CCC(=O)O)C5C)=C(C4C=C)C)C(=C3CC)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?,33-22-/t17-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAJLRIOJDADNAT-QXILTCMVSA-N | CAS Common Chemistry |
| Name | Chlorin e6 | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 169.25999999999996 Ų | RDKit |
| 169.26 Ų | RDKit | |
| 160.62 Ų | chempirical lib | |
| LogP | 6.992740000000006 | RDKit |
| 6.9927 | RDKit | |
| Molar Refractivity | 169.67029999999968 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3235 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 596.263484872 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
160
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100
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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 = 596.68 g/mol. Edit any field — others recompute live.
