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Molecule
4′-(Trans-4-Pentylcyclohexyl)[1,1′-Biphenyl]-4-Carbonitrile
CAS: 68065-81-6 · C24H29N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68065-81-6
- Molecular Formula
- C24H29N
- Molecular Mass
- 331.50 g/mol
Identifiers
CAS Registry Number
68065-81-6
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChI Key
QKEBUASRTJNJJS-XUTJKUGGNA-N
InChI
InChI=1/C24H29N/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/h8-9,12-17,19,21H,2-7,10-11H2,1H3/t19-,21-
Names and Synonyms
- 4′-(Trans-4-Pentylcyclohexyl)[1,1′-Biphenyl]-4-Carbonitrile Systematic Name
- [1,1′-Biphenyl]-4-carbonitrile, 4′-(trans-4-pentylcyclohexyl)- Synonym
- [1,1′-Biphenyl]-4-carbonitrile, 4′-(4-pentylcyclohexyl)-, trans- Synonym
- 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile Synonym
- Licristal S 1131 Synonym
- S 1131 Synonym
- 4-Cyano-4′-(trans-4-pentylcyclohexyl)biphenyl Synonym
- 4-(trans-4-Pentylcyclohexyl)-4′-cyanobiphenyl Synonym
- BCH 5 Synonym
- ZLI 1131 Synonym
- 5-HBB-C Synonym
- 5CCB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.50 g/mol | CAS Common Chemistry |
| 331.5030000000001 g/mol | RDKit | |
| 331.503 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=CC=C(C=C2)C3CCC(CCCCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C24H29N/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/h8-9,12-17,19,21H,2-7,10-11H2,1H3/t19-,21- | CAS Common Chemistry |
| InChI Key | InChIKey=QKEBUASRTJNJJS-XUTJKUGGNA-N | CAS Common Chemistry |
| Name | 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile | 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 | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 7.0793800000000076 | RDKit |
| 7.0794 | RDKit | |
| Molar Refractivity | 105.43400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 331.229999928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 331.50 g/mol. Edit any field — others recompute live.
