Chemical : (1Z,4Z,9Z,12E)-2,10-Di-tert-butyl-4,12-bis(heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene
Casrn : 925457-51-8 |
MolName : (1Z,4Z,9Z,12E)-2,10-Di-tert-butyl-4,12-bis(heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene |
MolecularFormula : C26H34N4F14 |
Smiles : CC(C)(C)C(CC(C(C(C(F)(F)F)(F)F)(F)F)=NCCCN=C(C1)C(C)(C)C)=NCCCN=C1C(C(C(F)(F)F)(F)F)(F)F |
InChI : InChI=1S/C26H34F14N4/c1-19(2,3)15-13-17(21(27,28)23(31,32)25(35,36)37)43-12-8-10-42-16(20(4,5)6)14-18(44-11-7-9-41-15)22(29,30)24(33,34)26(38,39)40/h7-14H2,1-6H3 |
InChIK : UYRIJNJIDYTBCG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 904fa3f0333e715e |
TotalMolweight : 668.556 |
Molweight : 668.556 |
MonoisotopicMass : 668.255988 |
CLogP : 7.8356 |
CLogS : -8.288 |
H Acceptors : 4 |
TotalSurfaceArea : 447.7 |
Relative PSA : 0.10284 |
PolarSurfaceArea : 49.44 |
Druglikeness : -68.045 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38636 |
Molecula Flexibility : 0.57282 |
Molecular Complexity : 0.87338 |
Fragments : 1 |
Non HAtoms : 44 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Sp3Atoms : 22 |
Symmetricatoms : 28 |
BasicNitrogens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
2 Click to Load Molecule - (1Z,4Z,9Z,12E)-2,10-Di-tert-butyl-4,12-bis(heptafluoropropyl)-1,5,9,13-tetraazacyclohexadeca-1,4,9,12-tetraene
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