Pyrene | SBID = 567 | Compound |
Structure
Molecular Properties
| Interactions: | 22 | ||
| PubChem TPSA/Å2: | 0.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 150.6 | ||
| Sum Formula: | C16H10 | ||
| M / g/mol: | 202.25 | ||
| Complexity: | 217.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, typical guest, dye
- Name: Pyrene
- Preferred Abbreviation: Pyrene
- IUPAC Name: pyrene
- CAS: 129-00-0
- CID: 31423
- InChiKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
- InChi: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
- CanoSmiles: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
- IsoSmiles: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
