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Molecule
Mthpc
CAS: 122341-38-2 · C44H32N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122341-38-2
- Molecular Formula
- C44H32N4O4
- Molecular Mass
- 680.76 g/mol
Identifiers
CAS Registry Number
122341-38-2
SMILES
Oc1cccc(-c2c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2C=C4)CC3)c1
InChI Key
LYPFDBRUNKHDGX-SOGSVHMOSA-N
InChI
InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34?,42-35?,42-37-,43-36?,43-38-,44-39-,44-40?
Names and Synonyms
- Mthpc Synonym
- Phenol, 3,3′,3′′,3′′′-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis- Synonym
- 3,3′,3′′,3′′′-(7,8-Dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakis[phenol] Synonym
- 5,10,15,20-Tetra(m-hydroxyphenyl)chlorin Synonym
- Temoporfin Synonym
- 3,3′,3′′,3′′′-(7,8-Dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol Synonym
- mTHPC Synonym
- EF 9 Synonym
- 5,10,15,20-Tetrakis(m-hydroxyphenyl)chlorin Synonym
- Foscan Synonym
- 8-Dihydroporphyrin-5 Synonym
- Fosgel Synonym
- Foslip Synonym
- Fospeg Synonym
- Foslipos Synonym
- m-Tetrahydroxyphenylchlorin Synonym
- SML 1707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 680.76 g/mol | CAS Common Chemistry |
| 680.7640000000001 g/mol | RDKit | |
| 680.764 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C2=C3N=C(C=C3)C(C=4C=CC=C(O)C4)=C5C=CC(N5)=C(C=6C=CC=C(O)C6)C7=NC(=C(C=8C=CC=C(O)C8)C9=CC=C2N9)CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34?,42-35?,42-37-,43-36?,43-38-,44-39-,44-40? | CAS Common Chemistry |
| InChI Key | InChIKey=LYPFDBRUNKHDGX-SOGSVHMOSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | mTHPC | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 138.28 Ų | RDKit |
| 129.64 Ų | chempirical lib | |
| LogP | 9.760799999999996 | RDKit |
| 9.7608 | RDKit | |
| Molar Refractivity | 205.7405999999997 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 680.2423555040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 680.76 g/mol. Edit any field — others recompute live.
