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Molecule
1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl
CAS: 4499-83-6 · C36H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4499-83-6
- Molecular Formula
- C36H26
- Molecular Mass
- 458.60 g/mol
Identifiers
CAS Registry Number
4499-83-6
SMILES
c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChI Key
ZEMDSNVUUOCIED-UHFFFAOYSA-N
InChI
InChI=1S/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H
Names and Synonyms
- 1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl Systematic Name
- 1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl Synonym
- p-Sexiphenyl Synonym
- 4,4′′′-Diphenyl-p-quaterphenyl Synonym
- 1,1′:4′,1′′:4′′,1′′′-Quaterphenyl, 4,4′′′-diphenyl- Synonym
- p-Hexaphenyl Synonym
- p-Sexiphenylene Synonym
- 1-Phenyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.60 g/mol | CAS Common Chemistry |
| 458.60400000000004 g/mol | RDKit | |
| 458.604 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C=5C=CC(=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H | CAS Common Chemistry |
| InChI Key | InChIKey=ZEMDSNVUUOCIED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 475 °C (sublm) | CAS Common Chemistry |
| Name | 1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.021599999999994 | RDKit |
| 10.0216 | RDKit | |
| Molar Refractivity | 153.6219999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 458.203450832 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.
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MW = 458.60 g/mol. Edit any field — others recompute live.
