Chemical : (1-Phenylbut-1-yne-4,4-diyl)bis(diphenylphosphane)
Casrn : 112548-19-3 |
MolName : (1-Phenylbut-1-yne-4,4-diyl)bis(diphenylphosphane) |
MolecularFormula : C34H28P2 |
Smiles : C(C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C#Cc1ccccc1 |
InChI : InChI=1S/C34H28P2/c1-6-17-29(18-7-1)19-16-28-34(35(30-20-8-2-9-21-30)31-22-10-3-11-23-31)36(32-24-12-4-13-25-32)33-26-14-5-15-27-33/h1-15,17-18,20-27,34H,28H2 |
InChIK : RGQIMGUPLAOWCL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1370be22cd241726 |
TotalMolweight : 498.544 |
Molweight : 498.544 |
MonoisotopicMass : 498.166624 |
CLogP : 9.2752 |
CLogS : -9.525 |
TotalSurfaceArea : 381.86 |
PolarSurfaceArea : 27.18 |
Druglikeness : -20.59 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.36111 |
Molecula Flexibility : 0.45564 |
Molecular Complexity : 0.75107 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 4 |
Symmetricatoms : 23 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |