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Molecule
1,3,5-Tri(M-Pyrid-3-Ylphenyl)Benzene
CAS: 921205-03-0 · C39H27N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 921205-03-0
- Molecular Formula
- C39H27N3
- Molecular Mass
- 537.67 g/mol
Identifiers
CAS Registry Number
921205-03-0
SMILES
c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1
InChI Key
CINYXYWQPZSTOT-UHFFFAOYSA-N
InChI
InChI=1S/C39H27N3/c1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36/h1-27H
Names and Synonyms
- 1,3,5-Tri(M-Pyrid-3-Ylphenyl)Benzene Synonym
- Pyridine, 3,3′-[5′-[3-(3-pyridinyl)phenyl][1,1′:3′,1′′-terphenyl]-3,3′′-diyl]bis- Synonym
- 3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1′′-terphenyl]-3,3′′-diyl]bis[pyridine] Synonym
- 1,3,5-Tri(m-pyridin-3-ylphenyl)benzenee Synonym
- 1,3,5-Tri(m-pyrid-3-ylphenyl)benzene Synonym
- 1,3,5-Tris(3-pyridyl-3-phenyl)benzene Synonym
- TmPyPB Synonym
- Tm3PyPB Synonym
- 1,3,5-Tri(m-pyridin-3-ylphenyl)benzene Synonym
- 1,3,5-Tris(m-pyridin-3-ylphenyl)benzene Synonym
- 3,3′′-Bis-(3-pyridinyl)-5′-(3-(3-pyridinyl)phenyl)-1,1′:3′,1′′-Terphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.67 g/mol | CAS Common Chemistry |
| 537.6660000000002 g/mol | RDKit | |
| 537.666 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(C1)C2=CC=CC(=C2)C3=CC(=CC(=C3)C4=CC=CC(=C4)C=5C=NC=CC5)C=6C=CC=C(C6)C=7C=NC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C39H27N3/c1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36/h1-27H | CAS Common Chemistry |
| InChI Key | InChIKey=CINYXYWQPZSTOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C @ Solvent: Chloroform, Methanol, Ethyl acetate | CAS Common Chemistry |
| Name | 1,3,5-Tri(m-pyrid-3-ylphenyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 9.873599999999994 | RDKit |
| 9.8736 | RDKit | |
| Molar Refractivity | 172.44299999999959 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 537.220497864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 537.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C39H27N3.
