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Molecule
Protoporphyrin Ix
CAS: 553-12-8 · C34H34N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 553-12-8
- Molecular Formula
- C34H34N4O4
- Molecular Mass
- 562.67 g/mol
Identifiers
CAS Registry Number
553-12-8
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChI Key
KSFOVUSSGSKXFI-VJCKZMALSA-N
InChI
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14-,28-15-,29-14?,30-15?,31-16?,32-16-
Names and Synonyms
- Protoporphyrin Ix Common Name
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl- Synonym
- Protoporphyrin IX Synonym
- 2,18-Porphinedipropionic acid, 3,8,13,17-tetramethyl-7,12-divinyl- Synonym
- 7,12-Diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid Synonym
- Ooporphyrin Synonym
- NSC 2632 Synonym
- NSC 177389 Synonym
- Protoporphyrin Synonym
- Kammerer's porphyrin Synonym
- Levulan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.67 g/mol | CAS Common Chemistry |
| 562.6700000000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Protoporphyrin_IX | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)O)C(C=C)=C4C)C(C=C)=C3C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14-,28-15-,29-14?,30-15?,31-16?,32-16- | CAS Common Chemistry |
| InChI Key | InChIKey=KSFOVUSSGSKXFI-VJCKZMALSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Protoporphyrin IX | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.96 Ų | RDKit |
| 123.32 Ų | chempirical lib | |
| LogP | 7.504040000000007 | RDKit |
| 7.504 | RDKit | |
| Molar Refractivity | 168.5659999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 562.2580055679999 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 = 562.67 g/mol. Edit any field — others recompute live.
