Chemical : (2,6-Diphenyl-4H-pyran-4-yl)(triphenyl)phosphanium perchlorate
Casrn : 21186-83-4 |
MolName : (2,6-Diphenyl-4H-pyran-4-yl)(triphenyl)phosphanium perchlorate |
MolecularFormula : O4Cl.C35H28OP |
Smiles : [O-]Cl(=O)(=O)=O.C1=C(c2ccccc2)OC(c2ccccc2)=CC1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
InChI : InChI=1S/C35H28OP.ClHO4/c1-6-16-28(17-7-1)34-26-33(27-35(36-34)29-18-8-2-9-19-29)37(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32;2-1(3,4)5/h1-27,33H;(H,2,3,4,5)/q+1;/p-1 |
InChIK : FIRHGTURXCMKAK-UHFFFAOYSA-M |
CanonicalSyTyLFy : 32c478830568a3ef |
TotalMolweight : 595.029 |
Molweight : 495.58 |
MonoisotopicMass : 495.187777 |
CLogP : 8.9817 |
CLogS : -8.538 |
H Acceptors : 1 |
TotalSurfaceArea : 384.22 |
Relative PSA : 0.026027 |
PolarSurfaceArea : 9.23 |
Druglikeness : -35.248 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.32432 |
Molecula Flexibility : 0.3914 |
Molecular Complexity : 0.80949 |
Fragments : 2 |
Non HAtoms : 37 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 3 |
Symmetricatoms : 24 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |