Chemical : (2,6-Dimethylphenyl)(diphenylmethylidene)-lambda~5~-phosphanone
Casrn : 89982-80-9 |
MolName : (2,6-Dimethylphenyl)(diphenylmethylidene)-lambda~5~-phosphanone |
MolecularFormula : C21H19OP |
Smiles : Cc1cccc(C)c1P(=C(c1ccccc1)c1ccccc1)=O |
InChI : InChI=1S/C21H20OP/c1-16-10-9-11-17(2)20(16)23(22)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15,23H,1-2H3 |
InChIK : PGZQASDTQGQZDT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1ab529ec18e001dc |
TotalMolweight : 318.355 |
Molweight : 318.355 |
MonoisotopicMass : 318.117352 |
CLogP : 4.8089 |
CLogS : -6.973 |
H Acceptors : 1 |
TotalSurfaceArea : 241.8 |
Relative PSA : 0.053929 |
PolarSurfaceArea : 17.07 |
Druglikeness : -7.6944 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.43478 |
Molecula Flexibility : 0.35111 |
Molecular Complexity : 0.68511 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 11 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |