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Molecule
4H-Cyclopenta[Def]Phenanthrene
CAS: 203-64-5 · C15H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 203-64-5
- Molecular Formula
- C15H10
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
203-64-5
SMILES
c1cc2c3c(c1)ccc1cccc(c13)C2
InChI Key
RKZDZWJDQTZDLD-UHFFFAOYSA-N
InChI
InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2
Names and Synonyms
- 4H-Cyclopenta[Def]Phenanthrene Synonym
- 4H-Cyclopenta[def]phenanthrene Synonym
- Benzo[def]fluorene Synonym
- Methane, 4,5-phenanthrylene- Synonym
- 4,5-Methylenephenanthrene Synonym
- Phenanthrene, 4,5-methylene- Synonym
- 4,5-Phenanthrylenemethane Synonym
- Methylenephenanthrene Synonym
- NSC 88888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24499999999995 g/mol | RDKit | |
| 190.245 g/mol | RDKit | |
| Boiling Point | 353 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C2C=CC3=CC=CC4=C3C2=C(C1)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RKZDZWJDQTZDLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4H-Cyclopenta[def]phenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8972000000000016 | RDKit |
| 3.8972 | RDKit | |
| Molar Refractivity | 64.26000000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 190.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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0 ppm
| 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.
External Resources
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MW = 190.24 g/mol. Edit any field — others recompute live.
