Chemical : Tris(4-methoxyphenyl)(4-methylphenyl)phosphanium iodide
Casrn : 88257-53-8 |
MolName : Tris(4-methoxyphenyl)(4-methylphenyl)phosphanium iodide |
MolecularFormula : I.C28H28O3P |
Smiles : Cc(cc1)ccc1[P+](c(cc1)ccc1OC)(c(cc1)ccc1OC)c(cc1)ccc1OC.[I-] |
InChI : InChI=1S/C28H28O3P.HI/c1-21-5-13-25(14-6-21)32(26-15-7-22(29-2)8-16-26,27-17-9-23(30-3)10-18-27)28-19-11-24(31-4)12-20-28;/h5-20H,1-4H3;1H/q+1;/p-1 |
InChIK : XFOQDRYWMYUVDG-UHFFFAOYSA-M |
CanonicalSyTyLFy : 69416e41062c7246 |
TotalMolweight : 570.401 |
Molweight : 443.501 |
MonoisotopicMass : 443.177607 |
CLogP : 6.7823 |
CLogS : -6.956 |
H Acceptors : 3 |
TotalSurfaceArea : 345.08 |
Relative PSA : 0.086936 |
PolarSurfaceArea : 27.69 |
Druglikeness : -10.503 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.40625 |
Molecula Flexibility : 0.44161 |
Molecular Complexity : 0.68153 |
Fragments : 2 |
Non HAtoms : 32 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 8 |
Symmetricatoms : 20 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |