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Molecule
Bemotrizinol
CAS: 187393-00-6 · C38H49N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 187393-00-6
- Molecular Formula
- C38H49N3O5
- Molecular Mass
- 627.83 g/mol
Identifiers
CAS Registry Number
187393-00-6
SMILES
CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1
InChI Key
XVAMCHGMPYWHNL-UHFFFAOYSA-N
InChI
InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
Names and Synonyms
- Bemotrizinol Common Name
- FAT 70′884 Synonym
- Phenol, 2,2′-[6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]- Synonym
- 2,2′-[6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-[(2-ethylhexyl)oxy]phenol] Synonym
- CGF 1607 Synonym
- Tinosorb S Synonym
- BEMT Synonym
- Bemotrizinol Synonym
- 2,4-Bis[4-(2-ethylhexyloxy)-2-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazine Synonym
- Tinosorb S Aqua Synonym
- Escalol S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.83 g/mol | CAS Common Chemistry |
| 627.8260000000004 g/mol | RDKit | |
| 627.826 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bemotrizinol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OCC(CC)CCCC)C=CC1C2=NC(=NC(=N2)C=3C=CC(OCC(CC)CCCC)=CC3O)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVAMCHGMPYWHNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | Bemotrizinol | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 106.82000000000001 Ų | RDKit |
| 106.82 Ų | RDKit | |
| 105.23 Ų | chempirical lib | |
| LogP | 9.482799999999997 | RDKit |
| 9.4828 | RDKit | |
| Molar Refractivity | 183.61859999999942 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4474 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 627.367221668 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 |
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200 ppm
180
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20
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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 = 627.83 g/mol. Edit any field — others recompute live.
