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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
Names and Synonyms:
1,3,5-Tri(M-Pyrid-3-Ylphenyl)Benzene
Pyridine, 3,3′-[5′-[3-(3-pyridinyl)phenyl][1,1′:3′,1′′-terphenyl]-3,3′′-diyl]bis-
3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1′′-terphenyl]-3,3′′-diyl]bis[pyridine]
1,3,5-Tri(m-pyridin-3-ylphenyl)benzenee
1,3,5-Tri(m-pyrid-3-ylphenyl)benzene
1,3,5-Tris(3-pyridyl-3-phenyl)benzene
TmPyPB
Tm3PyPB
1,3,5-Tri(m-pyridin-3-ylphenyl)benzene
1,3,5-Tris(m-pyridin-3-ylphenyl)benzene
3,3′′-Bis-(3-pyridinyl)-5′-(3-(3-pyridinyl)phenyl)-1,1′:3′,1′′-Terphenyl
Identifiers:
SMILES:
c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1
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
Key Properties
Melting Point
181 °C @ Solvent: Chloroform, Methanol, Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.67 g/mol | CAS Common Chemistry |
| 537.6660000000002 g/mol | RDKit | |
| 537.220497864 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 |
| LogP | 9.873599999999994 | RDKit |
| Molar Refractivity | 172.44299999999959 | RDKit |
