Chemical : (2,5-Dimethylbenzyl)(triphenyl)phosphorane
Casrn : 13544-84-8 |
MolName : (2,5-Dimethylbenzyl)(triphenyl)phosphorane |
MolecularFormula : C27H26P |
Smiles : Cc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)cc1 |
InChI : InChI=1S/C27H26P/c1-22-18-19-23(2)24(20-22)21-28(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-20H,21H2,1-2H3/q+1 |
InChIK : KXWZMBUGTXYJQA-UHFFFAOYSA-N |
CanonicalSyTyLFy : ae602befc2ef0f06 |
TotalMolweight : 381.477 |
Molweight : 381.477 |
MonoisotopicMass : 381.177212 |
CLogP : 7.2978 |
CLogS : -7.752 |
TotalSurfaceArea : 304.32 |
Druglikeness : -14.472 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.35714 |
Molecula Flexibility : 0.44376 |
Molecular Complexity : 0.75255 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |