TMPyP4 | SBID = 1126 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 72.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 6.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 4.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C44H38N8+4 | ||
| M / g/mol: | 678.8 | ||
| Complexity: | 965.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: typical guest, dye, charged
- Name: TMPyP4
- Preferred Abbreviation: TMPyP4
- IUPAC Name: 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
- CAS: 38673-65-3
- CID: 135398505
- InChiKey: ABCGFHPGHXSVKI-UHFFFAOYSA-O
- InChi: InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1
- CanoSmiles: C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3
- IsoSmiles: C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3
