Chemical : (1E)-2,2-Dimethyl-N,4,4-triphenylbut-3-en-1-imine
Casrn : 104084-88-0 |
MolName : (1E)-2,2-Dimethyl-N,4,4-triphenylbut-3-en-1-imine |
MolecularFormula : C24H23N |
Smiles : CC(C)(C=C(c1ccccc1)c1ccccc1)/C=N/c1ccccc1 |
InChI : InChI=1S/C24H23N/c1-24(2,19-25-22-16-10-5-11-17-22)18-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19H,1-2H3 |
InChIK : ZFBWEXMYKHLNFX-UHFFFAOYSA-N |
CanonicalSyTyLFy : c6e3948828abfa1e |
TotalMolweight : 325.454 |
Molweight : 325.454 |
MonoisotopicMass : 325.183049 |
CLogP : 4.8389 |
CLogS : -5.262 |
H Acceptors : 1 |
TotalSurfaceArea : 277.18 |
Relative PSA : 0.041525 |
PolarSurfaceArea : 12.36 |
Druglikeness : -0.86 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.52 |
Molecula Flexibility : 0.50075 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 11 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |