Back to Search
Molecule
4′′-Pentyl-4-Cyano-P-Terphenyl
CAS: 54211-46-0 · C24H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54211-46-0
- Molecular Formula
- C24H23N
- Molecular Mass
- 325.46 g/mol
Identifiers
CAS Registry Number
54211-46-0
SMILES
CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChI Key
AITQOXOBSMXBRV-UHFFFAOYSA-N
InChI
InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3
Names and Synonyms
- 4′′-Pentyl-4-Cyano-P-Terphenyl Systematic Name
- [1,1′:4′,1′′-Terphenyl]-4-carbonitrile, 4′′-pentyl- Synonym
- 5CT Synonym
- 4′′-Pentyl[1,1′:4′,1′′-terphenyl]-4-carbonitrile Synonym
- 4-Cyano-4′′-pentylterphenyl Synonym
- 4′′-Pentyl-p-terphenyl-4-carbonitrile Synonym
- 4-(p-Pentylphenyl)-4′-cyanobiphenyl Synonym
- T 15 Synonym
- p-Pentyl-p′-cyanoterphenyl Synonym
- 4′′-Pentyl-4-cyano-p-terphenyl Synonym
- 4-Pentyl-4′′-cyano-p-terphenyl Synonym
- 4-Cyano-4′′-pentyl-p-terphenyl Synonym
- 4-Cyano-4′-pentyl-p-terphenyl Synonym
- 4-Pentyl-4′-cyano-p-terphenyl Synonym
- 5TP Synonym
- 4-Cyano-4′′-n-pentyl-1,1′,1′′-terphenyl Synonym
- 1-Pentyl[4,1′:4′,1′′]terphenyl-4′′-carbonitrile Synonym
- 5-BBB-C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.46 g/mol | CAS Common Chemistry |
| 325.455 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AITQOXOBSMXBRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′′-Pentyl-4-cyano-p-terphenyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 6.624980000000006 | RDKit |
| 6.625 | RDKit | |
| Molar Refractivity | 105.25800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 325.183049736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 325.46 g/mol. Edit any field — others recompute live.
