Chemical : (1R,4R)-2,5-Diphenylbicyclo[2.2.2]octa-2,5-diene
Casrn : 796966-15-9 |
MolName : (1R,4R)-2,5-Diphenylbicyclo[2.2.2]octa-2,5-diene |
MolecularFormula : C20H18 |
Smiles : C(C1)[C@H]2C(c3ccccc3)=C[C@@H]1C(c1ccccc1)=C2 |
InChI : InChI=1S/C20H18/c1-3-7-15(8-4-1)19-13-18-12-11-17(19)14-20(18)16-9-5-2-6-10-16/h1-10,13-14,17-18H,11-12H2/t17-,18-/m1/s1 |
InChIK : BDYBOFJAEBJDMI-QZTJIDSGSA-N |
CanonicalSyTyLFy : e24debc59528dd2c |
TotalMolweight : 258.363 |
Molweight : 258.363 |
MonoisotopicMass : 258.14085 |
CLogP : 4.257 |
CLogS : -4.014 |
TotalSurfaceArea : 207.96 |
Druglikeness : -1.1446 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.36451 |
Molecular Complexity : 0.79871 |
Fragments : 1 |
Non HAtoms : 20 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 12 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |