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2-[2-Methyl-6-[2-(2,3,6,7-Tetrahydro-1H,5H-Benzo[Ij]Quinolizin-9-Yl)Ethenyl]-4H-Pyran-4-Ylidene]Propanedinitrile
CAS: 51325-95-2 | C23H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51325-95-2
Molecular Formula:
C23H21N3O
Molecular Mass:
355.44 g/mol
Names and Synonyms:
2-[2-Methyl-6-[2-(2,3,6,7-Tetrahydro-1H,5H-Benzo[Ij]Quinolizin-9-Yl)Ethenyl]-4H-Pyran-4-Ylidene]Propanedinitrile
Propanedinitrile, 2-[2-methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-
Propanedinitrile, [2-methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-
1H,5H-Benzo[ij]quinolizine, propanedinitrile deriv.
2-[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile
DCM 2
DCM II
DCM 2 (dye)
[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile
DCJ
DCM 684
4-(Dicyanomethylene)-2-methyl-6-(julolidin-9-yl-vinyl)-4H-pyran
Identifiers:
SMILES:
CC1=CC(=C(C#N)C#N)C=C(C=Cc2cc3c4c(c2)CCCN4CCC3)O1
InChI:
InChI=1S/C23H21N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,10-13H,2-5,8-9H2,1H3
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 | 355.44 g/mol | CAS Common Chemistry |
| 355.44100000000026 g/mol | RDKit | |
| 355.168462292 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C1C=C(OC(=C1)C)C=CC=2C=C3C4=C(C2)CCCN4CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H21N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,10-13H,2-5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNJRONVKWRHYBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.05 Ų | RDKit |
| LogP | 4.560260000000004 | RDKit |
| Molar Refractivity | 105.50800000000004 | RDKit |
