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Molecule
Poly(Oxy-1,2-Ethanediyl), Α-[3-[3-(2H-Benzotriazol-2-Yl)-5-(1,1-Dimethylethyl)-4-Hydroxyphenyl]-1-Oxopropyl]-Ω-[3-[3-(2H-Benzotriazol-2-Yl)-5-(1,1-Dimethylethyl)-4-Hydroxyphenyl]-1-Oxopropoxy]-
CAS: 104810-47-1 · C40H44N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104810-47-1
- Molecular Formula
- C40H44N6O6
- Molecular Mass
- 704.83 g/mol
Identifiers
CAS Registry Number
104810-47-1
SMILES
CC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O
InChI Key
WITVVAMVOACPCX-UHFFFAOYSA-N
InChI
InChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3
Names and Synonyms
- Poly(Oxy-1,2-Ethanediyl), Α-[3-[3-(2H-Benzotriazol-2-Yl)-5-(1,1-Dimethylethyl)-4-Hydroxyphenyl]-1-Oxopropyl]-Ω-[3-[3-(2H-Benzotriazol-2-Yl)-5-(1,1-Dimethylethyl)-4-Hydroxyphenyl]-1-Oxopropoxy]- Systematic Name
- Poly(oxy-1,2-ethanediyl), α-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-ω-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]- Synonym
- α-3-[3-(2H-Benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl-ω-[3-[3-(2H-benzotriazol-2-yl)-5-1,1-dimethylethyl]-4-hydroxyphenyl]-1-oxopropylpoly(oxy-1,2-ethanediyl) Synonym
- α-[3-[3-(2H-Benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-ω-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]poly(oxy-1,2-ethanediyl) Synonym
- T 1130 Synonym
- Chiguard 5530 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 704.83 g/mol | CAS Common Chemistry |
| 704.828 g/mol | RDKit | |
| 706.844 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCOC(=O)CCC=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC=CC3=N2)CCC=4C=C(C(O)=C(C4)C(C)(C)C)N5N=C6C=CC=CC6=N5 | CAS Common Chemistry |
| InChI | InChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WITVVAMVOACPCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Poly(oxy-1,2-ethanediyl), α-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-ω-[3-[3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]- | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 154.48 Ų | RDKit |
| 165.84 Ų | chempirical lib | |
| LogP | 6.812400000000009 | RDKit |
| 6.8124 | RDKit | |
| Molar Refractivity | 197.01959999999949 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 704.332233128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 704.83 g/mol. Edit any field — others recompute live.
