(2E,6E)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one
Formula:C44H48N6O
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(2E,6E)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one is not a drug-like molecule.
| MolName | (2E,6E)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one |
| MolecularFormula | C44H48N6O |
| Smiles | O=C(/C(/CCC1)=C/c(cc2)ccc2-n2nncc2C2(CC(C3)C4)CC4CC3C2)/C1=C/c(cc1)ccc1-n1nncc1C1(CC(C2)C3)CC3CC2C1 |
| InChI | InChI=1S/C44H48N6O/c51-42-36(18-28-4-8-38(9-5-28)49-40(26-45-47-49)43-20-30-12-31(21-43)14-32(13-30)22-43)2-1-3-37(42)19-29-6-10-39(11-7-29)50-41(27-46-48-50)44-23-33-15-34(24-44)17-35(16-33)25-44/h4-11,18-19,26-27,30-35H,1-3,12-17,20-25H2 |
| InChIK | KOKOVKGMNZMUAH-UHFFFAOYSA-N |
| TotalMolweight | 676.906 |
| Molweight | 676.906 |
| MonoisotopicMass | 676.388959 |
| CLogP | 6.8354 |
| CLogS | -9.502 |
| H Acceptors | 7 |
| TotalSurfaceArea | 500.87 |
| Relative PSA | 0.14107 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -4.5475 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4902 |
| Fragments | 1 |
| Non HAtoms | 51 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 11 |
| Small Rings | 13 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 23 |
| Symmetricatoms | 32 |
| Aromatic Nitrogens | 6 |
| StereoCon |
Click to Load Molecule:
1 - (2E,6E)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one | 2 - (2E,6E)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off