Chemical : (1Z)-2-Chloro-2-methyl-N~1~,1,3-triphenylpropane-1,3-diimine
Casrn : 88039-23-0 |
MolName : (1Z)-2-Chloro-2-methyl-N~1~,1,3-triphenylpropane-1,3-diimine |
MolecularFormula : C22H19N2Cl |
Smiles : CC(C(c1ccccc1)=N)(/C(/c1ccccc1)=N\c1ccccc1)Cl |
InChI : InChI=1S/C22H19ClN2/c1-22(23,20(24)17-11-5-2-6-12-17)21(18-13-7-3-8-14-18)25-19-15-9-4-10-16-19/h2-16,24H,1H3/b24-20?,25-21-/t22-/m0/s1 |
InChIK : GYHWXAYETHECFX-QZYSXOFSSA-N |
CanonicalSyTyLFy : a33e5f278ec858a9 |
TotalMolweight : 346.86 |
Molweight : 346.86 |
MonoisotopicMass : 346.123675 |
CLogP : 4.1473 |
CLogS : -4.793 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 274.15 |
Relative PSA : 0.098887 |
PolarSurfaceArea : 36.21 |
Druglikeness : -1.1149 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.54472 |
Molecular Complexity : 0.73199 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 2 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |