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Molecule
2,2′-Bis(2-Chlorophenyl)-4,4′,5,5′-Tetraphenylbiimidazole
CAS: 1707-68-2 · C42H28Cl2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1707-68-2
- Molecular Formula
- C42H28Cl2N4
- Molecular Mass
- 659.62 g/mol
Identifiers
CAS Registry Number
1707-68-2
SMILES
Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1-n1c(-c2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1
InChI Key
VOKXCKZXSBBOPC-UHFFFAOYSA-N
InChI
InChI=1S/C42H28Cl2N4/c43-35-27-15-13-25-33(35)41-45-37(29-17-5-1-6-18-29)39(31-21-9-3-10-22-31)47(41)48-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)46-42(48)34-26-14-16-28-36(34)44/h1-28H
Names and Synonyms
- 2,2′-Bis(2-Chlorophenyl)-4,4′,5,5′-Tetraphenylbiimidazole Systematic Name
- 1,1′-Bi-1H-imidazole, 2,2′-bis(2-chlorophenyl)-4,4′,5,5′-tetraphenyl- Synonym
- 1,1′-Biimidazole, 2,2′-bis(o-chlorophenyl)-4,4′,5,5′-tetraphenyl- Synonym
- 2,2′-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenyl-1,1′-bi-1H-imidazole Synonym
- 2,2′-Bis(o-chlorophenyl)-4,4′,5,5′-tetraphenylbiimidazole Synonym
- 2,2′-Bis(o-chlorophenyl)-4,4′,5,5′-tetraphenyl-1,1′-biimidazole Synonym
- 2-(o-Chlorophenyl)-4,5-diphenylimidazolyl dimer Synonym
- 2,2′-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenylbiimidazole Synonym
- 2-(2-Chlorophenyl)-4,5-diphenylimidazolyl dimer Synonym
- B-CIM Synonym
- 2,2′-Bis(o-chlorophenyl)-4,5,4′,5′-tetraphenyl-1,1′-biimidazole Synonym
- 2,2′-Bis(2-chlorophenyl)-4,5,4′,5′-tetraphenyl-1,1′-biimidazole Synonym
- 2,2′-Bis(o-chlorophenyl)-4,4′,5,5′-tetraphenylbisimidazole Synonym
- 2,2′-Bis(2-chlorophenyl)-4,5,4′,5′-tetraphenyl-1,1′-bisimidazole Synonym
- CBim Synonym
- 2,2′-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenyl-1,1′-biimidazole Synonym
- 2,2-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenyl-1,1′-biimidazole Synonym
- 2,2′-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenylbisimidazole Synonym
- 2-(2-Chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-1-yl]-4,5-diphenylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 659.62 g/mol | CAS Common Chemistry |
| 659.6200000000002 g/mol | RDKit | |
| 660.622 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1C2=NC(C=3C=CC=CC3)=C(C=4C=CC=CC4)N2N5C(=NC(C=6C=CC=CC6)=C5C=7C=CC=CC7)C=8C=CC=CC8Cl | CAS Common Chemistry |
| InChI | InChI=1S/C42H28Cl2N4/c43-35-27-15-13-25-33(35)41-45-37(29-17-5-1-6-18-29)39(31-21-9-3-10-22-31)47(41)48-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)46-42(48)34-26-14-16-28-36(34)44/h1-28H | CAS Common Chemistry |
| InChI Key | InChIKey=VOKXCKZXSBBOPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-Bis(2-chlorophenyl)-4,4′,5,5′-tetraphenylbiimidazole | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 35.64 Ų | RDKit |
| LogP | 11.699799999999984 | RDKit |
| 11.6998 | RDKit | |
| Molar Refractivity | 197.88599999999954 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 658.1691022560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 659.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H28Cl2N4.
