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Bathocuproine
CAS: 4733-39-5 | C26H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4733-39-5
Molecular Formula:
C26H20N2
Molecular Mass:
360.46 g/mol
Names and Synonyms:
Bathocuproine
1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl-
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline
Bathocuproine
Bathocuproin
4,7-Diphenyl-2,9-dimethyl-1,10-phenanthroline
BCP (dye)
BCP
NSC 89195
2,9-Dimethyl-4,7-diaphenyl-1,10-phenanthroline
2,9-Dimethyl-4,7-diphenylphenanthroline
LT-E 304
Identifiers:
SMILES:
Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChI:
InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
Key Properties
Melting Point
>275 °C (decomp)
CAS Common Chemistry
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 | 360.46 g/mol | CAS Common Chemistry |
| 360.4600000000001 g/mol | RDKit | |
| 360.16264864000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bathocuproine | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC(C=2C=CC=CC2)=C3C=CC4=C(N=C(C=C4C=5C=CC=CC5)C)C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STTGYIUESPWXOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >275 °C (decomp) | CAS Common Chemistry |
| Name | Bathocuproine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 6.733840000000004 | RDKit |
| Molar Refractivity | 117.39000000000003 | RDKit |
