Pyrene
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CAS Number 129-00-0
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Catalog Number io-2949
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Classification Hydrocarbons
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Molecular Weight 202.2500
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SMILES C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
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Pyrene is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe and a persistent organic pollutant.
| 1 | PYRENE |
| 2 | Benzo[def]phenanthrene |
| 3 | Pyren |
| 4 | beta-Pyrene |
| 5 | Benzo(def)phenanthrene |
| Molecular Formula | C16H10 |
|---|---|
| Canonical SMILES | C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 |
| Isomeric SMILES | C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 |
| Molecular Weight | 202.2500 |
| 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 |
| XLogP | 4.9000 |
| ExactMass | 202.0783 |
| MonoisotopicMass | 202.0783 |
| TPSA | 0.0000 |
| Complexity | 217.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 0 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 16 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 131085 |
| PatentFamilyCount | 54598 |
| LiteratureCount | 19535 |
