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Molecule
1,1′-[2,2-Bis[[(2-Cyano-1-Oxo-3,3-Diphenyl-2-Propen-1-Yl)Oxy]Methyl]-1,3-Propanediyl] Bis(2-Cyano-3,3-Diphenyl-2-Propenoate)
CAS: 178671-58-4 · C69H48N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 178671-58-4
- Molecular Formula
- C69H48N4O8
- Molecular Mass
- 1061.16 g/mol
Identifiers
CAS Registry Number
178671-58-4
SMILES
N#CC(C(=O)OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChI Key
CVSXFBFIOUYODT-UHFFFAOYSA-N
InChI
InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2
Names and Synonyms
- 1,1′-[2,2-Bis[[(2-Cyano-1-Oxo-3,3-Diphenyl-2-Propen-1-Yl)Oxy]Methyl]-1,3-Propanediyl] Bis(2-Cyano-3,3-Diphenyl-2-Propenoate) Synonym
- 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 1,1′-[2,2-bis[[(2-cyano-1-oxo-3,3-diphenyl-2-propen-1-yl)oxy]methyl]-1,3-propanediyl] ester Synonym
- 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2,2-bis[[(2-cyano-1-oxo-3,3-diphenyl-2-propenyl)oxy]methyl]-1,3-propanediyl ester Synonym
- 1,1′-[2,2-Bis[[(2-cyano-1-oxo-3,3-diphenyl-2-propen-1-yl)oxy]methyl]-1,3-propanediyl] bis(2-cyano-3,3-diphenyl-2-propenoate) Synonym
- 1,3-Bis[(2-cyano-3,3-diphenylacryloyl)oxy]-2,2-bis[[(2-cyano-3,3-diphenylacryloyl)oxy]methyl]propane Synonym
- Uvinul 3030 Synonym
- Uvinul 3030-12 Synonym
- UV 3030 Synonym
- 1,3-Bis[(2′-cyano-3′,3′-diphenylacryloyl)oxy]-2,2-bis-[(2′-cyano-3′,3′-diphenylacryloyl)oxy]methyl]propane Synonym
- 2,2-Bis(((2-cyano-3,3-diphenylacryloyl)oxy)methyl)propane-1,3-diyl bis(2-cyano-3,3-diphenylacrylate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1061.16 g/mol | CAS Common Chemistry |
| 1061.163 g/mol | RDKit | |
| Canonical SMILES | N#CC(C(=O)OCC(COC(=O)C(C#N)=C(C=1C=CC=CC1)C=2C=CC=CC2)(COC(=O)C(C#N)=C(C=3C=CC=CC3)C=4C=CC=CC4)COC(=O)C(C#N)=C(C=5C=CC=CC5)C=6C=CC=CC6)=C(C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVSXFBFIOUYODT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[2,2-Bis[[(2-cyano-1-oxo-3,3-diphenyl-2-propen-1-yl)oxy]methyl]-1,3-propanediyl] bis(2-cyano-3,3-diphenyl-2-propenoate) | CAS Common Chemistry |
| Heavy Atom Count | 81 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 200.35999999999999 Ų | RDKit |
| 200.36 Ų | RDKit | |
| LogP | 12.248319999999984 | RDKit |
| 12.2483 | RDKit | |
| Molar Refractivity | 304.34500000000054 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0725 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 1060.347214496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1061.16 g/mol. Edit any field — others recompute live.
