Chemical : (2,3-Dimethylbutan-2-yl)(dioctyl)borane
Casrn : 32327-53-0 |
MolName : (2,3-Dimethylbutan-2-yl)(dioctyl)borane |
MolecularFormula : C22H47B |
Smiles : CCCCCCCCB(CCCCCCCC)C(C)(C)C(C)C |
InChI : InChI=1S/C22H47B/c1-7-9-11-13-15-17-19-23(22(5,6)21(3)4)20-18-16-14-12-10-8-2/h21H,7-20H2,1-6H3 |
InChIK : AOZITACYSNCQSZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : afe3841ff49970a4 |
TotalMolweight : 322.426 |
Molweight : 322.426 |
MonoisotopicMass : 322.37708 |
CLogP : 9.4879 |
CLogS : -9.843 |
TotalSurfaceArea : 317.21 |
Druglikeness : -30.57 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.73913 |
Molecula Flexibility : 0.72058 |
Molecular Complexity : 0.52337 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 1 |
Rotatable Bond : 16 |
Sp3Atoms : 22 |
Symmetricatoms : 10 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |