Chemical : (1,4-Phenylene)bis[(4-tert-butylphenyl)methanone]
Casrn : 89803-10-1 |
MolName : (1,4-Phenylene)bis[(4-tert-butylphenyl)methanone] |
MolecularFormula : C28H30O2 |
Smiles : CC(C)(C)c(cc1)ccc1C(c(cc1)ccc1C(c1ccc(C(C)(C)C)cc1)=O)=O |
InChI : InChI=1S/C28H30O2/c1-27(2,3)23-15-11-21(12-16-23)25(29)19-7-9-20(10-8-19)26(30)22-13-17-24(18-14-22)28(4,5)6/h7-18H,1-6H3 |
InChIK : CHODBICMIKBMMP-UHFFFAOYSA-N |
CanonicalSyTyLFy : eb35c4efbd59332c |
TotalMolweight : 398.544 |
Molweight : 398.544 |
MonoisotopicMass : 398.22458 |
CLogP : 7.0834 |
CLogS : -8.136 |
H Acceptors : 2 |
TotalSurfaceArea : 322.66 |
Relative PSA : 0.080828 |
PolarSurfaceArea : 34.14 |
Druglikeness : -4.3427 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.58151 |
Molecular Complexity : 0.71292 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 20 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |