Chemical : (2,7-Di-tert-butyl-9H-fluoren-4-yl)acetonitrile
Casrn : 106112-36-1 |
MolName : (2,7-Di-tert-butyl-9H-fluoren-4-yl)acetonitrile |
MolecularFormula : C23H27N |
Smiles : CC(C)(C)c(cc1)cc2c1-c1c(CC#N)cc(C(C)(C)C)cc1C2 |
InChI : InChI=1S/C23H27N/c1-22(2,3)18-7-8-20-16(13-18)11-17-14-19(23(4,5)6)12-15(9-10-24)21(17)20/h7-8,12-14H,9,11H2,1-6H3 |
InChIK : RIKUXKXIBXMUIH-UHFFFAOYSA-N |
CanonicalSyTyLFy : e2449184e274db72 |
TotalMolweight : 317.474 |
Molweight : 317.474 |
MonoisotopicMass : 317.214349 |
CLogP : 6.8468 |
CLogS : -7.298 |
H Acceptors : 1 |
TotalSurfaceArea : 263.13 |
Relative PSA : 0.051533 |
PolarSurfaceArea : 23.79 |
Druglikeness : -12.406 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45833 |
Molecula Flexibility : 0.33223 |
Molecular Complexity : 0.87495 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |