Back to Search
Molecule
Hoechst 33258
CAS: 23491-45-4 · C25H27Cl3N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23491-45-4
- Molecular Formula
- C25H27Cl3N6O
- Molecular Mass
- 533.89 g/mol
Identifiers
CAS Registry Number
23491-45-4
SMILES
CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)[nH]c3c2)CC1.Cl.Cl.Cl
InChI Key
SMNPLAKEGAEPJD-UHFFFAOYSA-N
InChI
InChI=1S/C25H24N6O.3ClH/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);3*1H
Names and Synonyms
- Hoechst 33258 Common Name
- Phenol, 4-[6-(4-methyl-1-piperazinyl)[2,6′-bi-1H-benzimidazol]-2′-yl]-, hydrochloride (1:3) Synonym
- Phenol, p-[5-[5-(4-methyl-1-piperazinyl)-2-benzimidazolyl]-2-benzimidazolyl]-, trihydrochloride Synonym
- Phenol, 4-[5-(4-methyl-1-piperazinyl)[2,5′-bi-1H-benzimidazol]-2′-yl]-, trihydrochloride Synonym
- 2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazinyl)benzimidazole trihydrochloride Synonym
- 2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)benzimidazole-3HCl Synonym
- 2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)benzimidazole trichloride Synonym
- 2-[2-(4-Hydroxyphenyl)-6-benzimidazolyl]-6-(1-methyl-4-piperazyl)-benzimidazole trihydrochloride Synonym
- Hoechst 33258 Synonym
- HOE 33258 Synonym
- H 33258 Synonym
- Bisbenzimide Synonym
- 4-[5-[5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl]-2-benzimidazolyl]phenol trihydrochloride Synonym
- Bisbenzimide (quenchant) Synonym
- Bisbenzimide trihydrochloride Synonym
- 2′-(4-Hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5′-bi-1H-benzimidazole Synonym
- Ho 33258 Synonym
- NSC 322921 Synonym
- Pibenzimol hydrochloride Synonym
- Bisbenzimide H 33258 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 533.89 g/mol | CAS Common Chemistry |
| 533.8910000000002 g/mol | RDKit | |
| 533.891 g/mol | RDKit | |
| 535.898 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C=CC(=CC1)C2=NC=3C=CC(=CC3N2)C4=NC5=CC=C(C=C5N4)N6CCN(C)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N6O.3ClH/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);3*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SMNPLAKEGAEPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hoechst 33258 | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 84.07 Ų | RDKit |
| LogP | 5.496000000000005 | RDKit |
| 5.496 | RDKit | |
| 5.07 | chempirical lib | |
| Molar Refractivity | 149.73619999999988 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 532.131192524 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.
External Resources
Convert
Quick conversion
MW = 533.89 g/mol. Edit any field — others recompute live.
