Back to Search
Molecule
Coelenterazine
CAS: 55779-48-1 · C26H21N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55779-48-1
- Molecular Formula
- C26H21N3O3
- Molecular Mass
- 423.47 g/mol
Identifiers
CAS Registry Number
55779-48-1
SMILES
O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2
InChI Key
YHIPILPTUVMWQT-UHFFFAOYSA-N
InChI
InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2
Names and Synonyms
- Coelenterazine Synonym
- Imidazo[1,2-a]pyrazin-3(7H)-one, 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)- Synonym
- 6-(4-Hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[1,2-a]pyrazin-3(7H)-one Synonym
- Coelenterazine Synonym
- Preluciferin Synonym
- Preluciferin (Watasenia) Synonym
- Luciferin (Oplophorus) Synonym
- Luciferin Synonym
- Coelenterazin Synonym
- NanoFuel Synonym
- Watasenia preluciferin Synonym
- Coelenterazine ntv Synonym
- Native coelenterazine Synonym
- Coelenterazine luciferin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.47 g/mol | CAS Common Chemistry |
| 423.4720000000001 g/mol | RDKit | |
| 423.472 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coelenterazine | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=NC2=C(NC(=CN12)C=3C=CC(O)=CC3)CC=4C=CC=CC4)CC5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YHIPILPTUVMWQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-181 °C (decomp) | CAS Common Chemistry |
| Name | Coelenterazine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.13999999999999 Ų | RDKit |
| 91.14 Ų | RDKit | |
| 84.9 Ų | chempirical lib | |
| LogP | 4.258200000000002 | RDKit |
| 4.2582 | RDKit | |
| Molar Refractivity | 122.63229999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 423.1582915320001 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 = 423.47 g/mol. Edit any field — others recompute live.
