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Molecule
4-Ethyl-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl
CAS: 79709-85-6 · C25H34
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79709-85-6
- Molecular Formula
- C25H34
- Molecular Mass
- 334.55 g/mol
Identifiers
CAS Registry Number
79709-85-6
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1
InChI Key
JOLGXBQYTARJLD-AFARHQOCNA-N
InChI
InChI=1/C25H34/c1-3-5-6-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(4-2)9-13-22/h8-9,12-13,16-19,21,23H,3-7,10-11,14-15H2,1-2H3/t21-,23-
Names and Synonyms
- 4-Ethyl-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4-ethyl-4′-(trans-4-pentylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 4-ethyl-4′-(4-pentylcyclohexyl)-, trans- Synonym
- 4-Ethyl-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl Synonym
- S 1409 Synonym
- BCH 52 Synonym
- BiCH 52 Synonym
- ZLI 1409 Synonym
- 4-Ethyl-4′-(trans-4-pentylcyclohexyl)biphenyl Synonym
- 4-(trans-4-Pentylcyclohexyl)-4′-ethylbiphenyl Synonym
- 5-HBB-2 Synonym
- 5-Cy-Ph-Ph-2 Synonym
- CPP-5-2 Synonym
- (trans)-4′-Ethyl-4-(4-pentylcyclohexyl)-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.55 g/mol | CAS Common Chemistry |
| 334.5470000000001 g/mol | RDKit | |
| 334.547 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCCCC)CC3)CC | CAS Common Chemistry |
| InChI | InChI=1/C25H34/c1-3-5-6-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(4-2)9-13-22/h8-9,12-13,16-19,21,23H,3-7,10-11,14-15H2,1-2H3/t21-,23- | CAS Common Chemistry |
| InChI Key | InChIKey=JOLGXBQYTARJLD-AFARHQOCNA-N | CAS Common Chemistry |
| Name | 4-Ethyl-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.770100000000008 | RDKit |
| 7.7701 | RDKit | |
| 7.12 | chempirical lib | |
| Molar Refractivity | 110.09700000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 334.266051088 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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140
120
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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.
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MW = 334.55 g/mol. Edit any field — others recompute live.
