(4E)-5,16-bis(4-nitrophenyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,18,20-nonaene
Formula:C30H24N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5,16-bis(4-nitrophenyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,18,20-nonaene is not a drug-like molecule.
| MolName | (4E)-5,16-bis(4-nitrophenyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,18,20-nonaene |
| MolecularFormula | C30H24N6O4 |
| Smiles | [O-][N+](c1ccc(C2Nc(cccc3)c3/N=C/C=C(\c(cc3)ccc3[N+]([O-])=O)/Nc(cccc3)c3/N=C/C2)cc1)=O |
| InChI | InChI=1S/C30H24N6O4/c37-35(38)23-13-9-21(10-14-23)25-18-20-32-28-6-2-4-8-30(28)34-26(22-11-15-24(16-12-22)36(39)40)17-19-31-27-5-1-3-7-29(27)33-25/h1-17,19-20,25,33-34H,18H2/t25-/m1/s1 |
| InChIK | RGAWZHIBJKOCKV-RUZDIDTESA-N |
| TotalMolweight | 532.559 |
| Molweight | 532.559 |
| MonoisotopicMass | 532.185904 |
| CLogP | 2.6139 |
| CLogS | -6.966 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 409.79 |
| Relative PSA | 0.26057 |
| PolarSurfaceArea | 140.42 |
| Druglikeness | -3.4873 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5,16-bis(4-nitrophenyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,18,20-nonaene | 2 - (4E)-5,16-bis(4-nitrophenyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,18,20-nonaene
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off