Identifiers & Physical Properties
| CAS No. | 4118-16-5 |
|---|
| Molecular formula | C37H21N5O4 |
|---|
| Average molar mass | 599.6 g/mol |
|---|
| Monoisotopic mass | 599.15935415 g/mol |
|---|
| SMILES | O=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)nc(-c4ccccc4)n3)cccc21 |
|---|
| InChIKey | MVIFQPPFCHUSIH-UHFFFAOYSA-N |
|---|
| PubChem CID | 77767 |
|---|
| EC No. | 223-912-2 |
|---|
| DTXSID | DTXSID6052083 |
|---|
Chemical & Physical Properties
| XLogP | 8.4 |
|---|
| Topological polar surface area | 131 |
|---|
| Hydrogen bond donors | 2 |
|---|
| Hydrogen bond acceptors | 9 |
|---|
| Rotatable bonds | 5 |
|---|
| Heavy atoms | 46 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 1,110 |
|---|
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
|---|
| Physical Description | CBI |
|---|
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 100% (2202 of 2202) of all reports.Not ClassifiedAggregated GHS information provided per 2202 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|
| Regulatory information | Chemical: 9,10-Anthracenedione, 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis-9,10-Anthracenedione, 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 9,10-Anthracenedione, 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bisanthraquinone (EC: 223-912-2)9,10-Anthracenedione, 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis-: Does not have an individual approval but may be used under an appropriate group standard |
|---|
| Hazard Classes and Categories | Not Classified |
|---|