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Molecule
Tribenzo[De,Kl,Rst]Pentaphene
CAS: 188-72-7 · C30H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 188-72-7
- Molecular Formula
- C30H16
- Molecular Mass
- 376.46 g/mol
Identifiers
CAS Registry Number
188-72-7
SMILES
c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c85)c76
InChI Key
BIGSSBUECAXJBO-UHFFFAOYSA-N
InChI
InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H
Names and Synonyms
- Tribenzo[De,Kl,Rst]Pentaphene Systematic Name
- Tribenzo[de,kl,rst]pentaphene Synonym
- Phenaleno[1,2,3-cd]perylene Synonym
- Terrylene Synonym
- Chalkacene Synonym
- Terrylen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.46 g/mol | CAS Common Chemistry |
| 376.45800000000014 g/mol | RDKit | |
| 376.458 g/mol | RDKit | |
| 378.474 g/mol | chempirical lib | |
| Canonical SMILES | C1=CC=2C=CC=C3C4=CC=C5C6=CC=CC7=CC=CC(C8=CC=C(C(=C1)C23)C4=C85)=C76 | CAS Common Chemistry |
| InChI | InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=BIGSSBUECAXJBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 384-386 °C @ Solvent: Xylene | CAS Common Chemistry |
| Name | Tribenzo[de,kl,rst]pentaphene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.634599999999997 | RDKit |
| 8.6346 | RDKit | |
| Molar Refractivity | 131.356 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 376.125200512 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 |
|---|
200 ppm
180
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20
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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 = 376.46 g/mol. Edit any field — others recompute live.
