Chemical : (1Z,2E,3E)-Pentaphenylpropane-1,2,3-triimine
Casrn : 194226-36-3 |
MolName : (1Z,2E,3E)-Pentaphenylpropane-1,2,3-triimine |
MolecularFormula : C33H25N3 |
Smiles : c(cc1)ccc1/C(/C(/C(/c1ccccc1)=N/c1ccccc1)=N/c1ccccc1)=N/c1ccccc1 |
InChI : InChI=1S/C33H25N3/c1-6-16-26(17-7-1)31(34-28-20-10-3-11-21-28)33(36-30-24-14-5-15-25-30)32(27-18-8-2-9-19-27)35-29-22-12-4-13-23-29/h1-25H |
InChIK : PIEVGOJRAQKXQJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : beba771d6c8a9ccc |
TotalMolweight : 463.583 |
Molweight : 463.583 |
MonoisotopicMass : 463.204847 |
CLogP : 5.8073 |
CLogS : -7.192 |
H Acceptors : 3 |
TotalSurfaceArea : 381.21 |
Relative PSA : 0.09058 |
PolarSurfaceArea : 37.08 |
Druglikeness : -0.14031 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.36111 |
Molecula Flexibility : 0.42075 |
Molecular Complexity : 0.82887 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Symmetricatoms : 10 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |