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4-Ethyl-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl
CAS: 79709-85-6 | C25H34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79709-85-6
Molecular Formula:
C25H34
Molecular Mass:
334.55 g/mol
Names and Synonyms:
4-Ethyl-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl
1,1′-Biphenyl, 4-ethyl-4′-(trans-4-pentylcyclohexyl)-
1,1′-Biphenyl, 4-ethyl-4′-(4-pentylcyclohexyl)-, trans-
4-Ethyl-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl
S 1409
BCH 52
BiCH 52
ZLI 1409
4-Ethyl-4′-(trans-4-pentylcyclohexyl)biphenyl
4-(trans-4-Pentylcyclohexyl)-4′-ethylbiphenyl
5-HBB-2
5-Cy-Ph-Ph-2
CPP-5-2
(trans)-4′-Ethyl-4-(4-pentylcyclohexyl)-1,1′-biphenyl
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.55 g/mol | CAS Common Chemistry |
| 334.5470000000001 g/mol | RDKit | |
| 334.266051088 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 |
| Molar Refractivity | 110.09700000000007 | RDKit |
