Chemical : Dipotassium 3,3'-di-tert-butyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-binaphthalene]-2,2'-bis(olate)
Casrn : 821793-28-6 |
MolName : Dipotassium 3,3'-di-tert-butyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-binaphthalene]-2,2'-bis(olate) |
MolecularFormula : K.K.C28H36O2 |
Smiles : CC(C)(C)c1cc(CCCC2)c2c(-c(c(CCCC2)c2cc2C(C)(C)C)c2[O-])c1[O-].[K+].[K+] |
InChI : InChI=1S/C28H38O2.2K/c1-27(2,3)21-15-17-11-7-9-13-19(17)23(25(21)29)24-20-14-10-8-12-18(20)16-22(26(24)30)28(4,5)6;;/h15-16,29-30H,7-14H2,1-6H3;;/q;2*+1/p-2 |
InChIK : KUFMCCDFHGQYSN-UHFFFAOYSA-L |
CanonicalSyTyLFy : a55267ea1ef525fd |
TotalMolweight : 482.788 |
Molweight : 404.592 |
MonoisotopicMass : 404.27153 |
CLogP : 4.9488 |
CLogS : -7.614 |
H Acceptors : 2 |
TotalSurfaceArea : 325.54 |
Relative PSA : 0.087731 |
PolarSurfaceArea : 46.12 |
Druglikeness : -10.631 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.33333 |
Molecula Flexibility : 0.38156 |
Molecular Complexity : 0.96191 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 18 |
Symmetricatoms : 17 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
2 Click to Load Molecule - Dipotassium 3,3'-di-tert-butyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-binaphthalene]-2,2'-bis(olate)
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