Vat Blue 4
| Chemical identification | |
|---|---|
| CAS identifier | 81-77-6 |
| Pubchem identifier | 6690 |
| DSSTox identifier | DTXSID2026280 |
| IUPAC name | 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone |
| Structure | 2D:2D MOL2D MOL22D SDF 3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT |
| SMILES | O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2)c(=O)c1c(c5=O)cccc1 |
| InChI | InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H |
| InChIKey | UHOKSCJSTAHBSO-UHFFFAOYSA-N |
| Chemical classification | |
|---|---|
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
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