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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
Names and Synonyms:
Coelenterazine
Imidazo[1,2-a]pyrazin-3(7H)-one, 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-
6-(4-Hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[1,2-a]pyrazin-3(7H)-one
Coelenterazine
Preluciferin
Preluciferin (Watasenia)
Luciferin (Oplophorus)
Luciferin
Coelenterazin
NanoFuel
Watasenia preluciferin
Coelenterazine ntv
Native coelenterazine
Coelenterazine luciferin
Identifiers:
SMILES:
O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2
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
Key Properties
Melting Point
176-181 °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 | 423.47 g/mol | CAS Common Chemistry |
| 423.4720000000001 g/mol | RDKit | |
| 423.1582915320001 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.13999999999999 Ų | RDKit |
| LogP | 4.258200000000002 | RDKit |
| Molar Refractivity | 122.63229999999999 | RDKit |
