(5E)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
Formula:C33H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is not a drug-like molecule.
| MolName | (5E)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C33H22N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(-c2ccccc2)c(/C=C(\C(NC(N2c3ccccc3)=O)=O)/C2=O)cc1-c1ccccc1)=O |
| InChI | InChI=1S/C33H22N4O5/c38-31-28(32(39)36(33(40)34-31)25-14-8-3-9-15-25)20-24-21-29(22-10-4-1-5-11-22)35(30(24)23-12-6-2-7-13-23)26-16-18-27(19-17-26)37(41)42/h1-21H,(H,34,38,40) |
| InChIK | RHKUWHMJVHQBNW-UHFFFAOYSA-N |
| TotalMolweight | 554.561 |
| Molweight | 554.561 |
| MonoisotopicMass | 554.159021 |
| CLogP | 4.9191 |
| CLogS | -10.216 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 411.39 |
| Relative PSA | 0.22222 |
| PolarSurfaceArea | 117.23 |
| Druglikeness | -0.15071 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.40476 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off