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Molecule
Bisbenzimide
CAS: 23491-52-3 · C27H28N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23491-52-3
- Molecular Formula
- C27H28N6O
- Molecular Mass
- 452.56 g/mol
Identifiers
CAS Registry Number
23491-52-3
SMILES
CCOc1ccc(-c2nc3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc3[nH]2)cc1
InChI Key
PRDFBSVERLRRMY-UHFFFAOYSA-N
InChI
InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
Names and Synonyms
- Bisbenzimide Common Name
- Hoechst 33342 Synonym
- Bisbenzimide Synonym
- Ho 342 Synonym
- NSC 334072 Synonym
- BXI 72 Synonym
- Hoechst H 33342 Synonym
- 2′-(4-Ethoxyphenyl)-6-(4-methyl-1-piperazinyl)-2,6′-bi-1H-benzimidazole Synonym
- 2-[2-(4-Ethoxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazinyl)benzimidazole Synonym
- 2,6′-Bi-1H-benzimidazole, 2′-(4-ethoxyphenyl)-6-(4-methyl-1-piperazinyl)- Synonym
- 2,5′-Bibenzimidazole, 2′-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)- Synonym
- 2,5′-Bi-1H-benzimidazole, 2′-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)- Synonym
- HOE 33342 Synonym
- 2′-(4-Ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3′H-2,5′-bibenzimidazole Synonym
- 2-(4-Ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.56 g/mol | CAS Common Chemistry |
| 452.56200000000024 g/mol | RDKit | |
| 452.562 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bisbenzimide | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC(=CC2NC1C=3C=CC(OCC)=CC3)C4=NC5=CC=C(C=C5N4)N6CCN(C)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=PRDFBSVERLRRMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bisbenzimide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 73.07000000000001 Ų | RDKit |
| 73.07 Ų | RDKit | |
| LogP | 4.923700000000004 | RDKit |
| 4.9237 | RDKit | |
| Molar Refractivity | 137.49639999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 452.23245951600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 452.56 g/mol. Edit any field — others recompute live.
