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Molecule
Iscotrizinol
CAS: 154702-15-5 · C44H59N7O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154702-15-5
- Molecular Formula
- C44H59N7O5
- Molecular Mass
- 766.00 g/mol
Identifiers
CAS Registry Number
154702-15-5
SMILES
CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChI Key
OSCJHTSDLYVCQC-UHFFFAOYSA-N
InChI
InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
Names and Synonyms
- Iscotrizinol Synonym
- Benzoic acid, 4,4′-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-, 1,1′-bis(2-ethylhexyl) ester Synonym
- Benzoic acid, 4,4′-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-, bis(2-ethylhexyl) ester Synonym
- Dioctylbutamidotriazone Synonym
- Uvasorb HEB Synonym
- Diethylhexyl butamido triazone Synonym
- Iscotrizinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 766.00 g/mol | CAS Common Chemistry |
| 765.9999999999998 g/mol | RDKit | |
| 766.0 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iscotrizinol | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1=CC=C(C=C1)NC=2N=C(N=C(N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50) | CAS Common Chemistry |
| InChI Key | InChIKey=OSCJHTSDLYVCQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4,4′-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-, 1,1′-bis(2-ethylhexyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 156.45999999999998 Ų | RDKit |
| 156.46 Ų | RDKit | |
| 154.87 Ų | chempirical lib | |
| LogP | 10.377099999999993 | RDKit |
| 10.3771 | RDKit | |
| Molar Refractivity | 223.39729999999926 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 765.457767988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 766.00 g/mol. Edit any field — others recompute live.
