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Molecule
Indeno(1,2,3-Cd)Pyrene
CAS: 193-39-5 · C22H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 193-39-5
- Molecular Formula
- C22H12
- Molecular Mass
- 276.34 g/mol
Identifiers
CAS Registry Number
193-39-5
SMILES
c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45
InChI Key
SXQBHARYMNFBPS-UHFFFAOYSA-N
InChI
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
Names and Synonyms
- Indeno(1,2,3-Cd)Pyrene Systematic Name
- Indeno[1,2,3-cd]pyrene Synonym
- 1,10-(o-Phenylene)pyrene Synonym
- 1,10-(1,2-Phenylene)pyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.34 g/mol | CAS Common Chemistry |
| 276.338 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indeno(1,2,3-cd)pyrene | CAS Common Chemistry |
| Boiling Point | 536 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56 | CAS Common Chemistry |
| InChI | InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=SXQBHARYMNFBPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163.6 °C | CAS Common Chemistry |
| Name | Indeno[1,2,3-cd]pyrene | CAS Common Chemistry |
| Indeno(1,2,3-cd)pyrene | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.2314000000000025 | RDKit |
| 6.2314 | RDKit | |
| Molar Refractivity | 94.57600000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 276.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 276.34 g/mol. Edit any field — others recompute live.
