Chemical : (12E,13aS,17aS,18E)-2,4,8,10-Tetra-tert-butyl-6-chloro-13a,14,15,16,17,17a-hexahydro-6H-tribenzo[d,h,l][1,3,7,10,2]dioxadiazaluminacyclotridecine
Casrn : 307926-51-8 |
MolName : (12E,13aS,17aS,18E)-2,4,8,10-Tetra-tert-butyl-6-chloro-13a,14,15,16,17,17a-hexahydro-6H-tribenzo[d,h,l][1,3,7,10,2]dioxadiazaluminacyclotridecine |
MolecularFormula : C36H52N2O2AlCl |
Smiles : CC(C)(C)c(cc1C(C)(C)C)cc(/C=N/[C@@H](CCCC2)[C@H]2/N=C/c(cc(C(C)(C)C)cc2C(C)(C)C)c2O2)c1O[Al]2Cl |
InChI : InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;1H/q;+3;/p-3/t29-,30-;;/m1../s1 |
InChIK : KGVBCKDZFMLRMA-SEILFYAJSA-K |
CanonicalSyTyLFy : f047bb4f9464bdbb |
TotalMolweight : 607.256 |
Molweight : 607.256 |
MonoisotopicMass : 606.35326 |
CLogP : 10.342 |
CLogS : -11.667 |
H Acceptors : 4 |
TotalSurfaceArea : 466.51 |
Relative PSA : 0.092217 |
PolarSurfaceArea : 43.18 |
Druglikeness : -10.554 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.35714 |
Molecula Flexibility : 0.31011 |
Molecular Complexity : 0.88837 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 6 |
Metal Atoms : 1 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 24 |
Symmetricatoms : 24 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (12E,13aS,17aS,18E)-2,4,8,10-Tetra-tert-butyl-6-chloro-13a,14,15,16,17,17a-hexahydro-6H-tribenzo[d,h,l][1,3,7,10,2]dioxadiazaluminacyclotridecine
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