Chemical : (1,4,7-Triazonane-1,4,7-triyl)tris{[3,4-bis(decyloxy)phenyl]methanone}
Casrn : 129820-27-5 |
MolName : (1,4,7-Triazonane-1,4,7-triyl)tris{[3,4-bis(decyloxy)phenyl]methanone} |
MolecularFormula : C87H147N3O9 |
Smiles : CCCCCCCCCCOc(ccc(C(N(CCN(CC1)C(c(cc2)cc(OCCCCCCCCCC)c2OCCCCCCCCCC)=O)CCN1C(c(cc1)cc(OCCCCCCCCCC)c1OCCCCCCCCCC)=O)=O)c1)c1OCCCCCCCCCC |
InChI : InChI=1S/C87H147N3O9/c1-7-13-19-25-31-37-43-49-67-94-79-58-55-76(73-82(79)97-70-52-46-40-34-28-22-16-10-4)85(91)88-61-63-89(86(92)77-56-59-80(95-68-50-44-38-32-26-20-14-8-2)83(74-77)98-71-53-47-41-35-29-23-17-11-5)65-66-90(64-62-88)87(93)78-57-60-81(96-69 |
InChIK : IXMCXPAXTIGDLC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 461f19b9b12c1b31 |
TotalMolweight : 1379.14 |
Molweight : 1379.14 |
MonoisotopicMass : 1378.11373 |
CLogP : 27.43 |
CLogS : -18.023 |
H Acceptors : 12 |
TotalSurfaceArea : 1222.6 |
Relative PSA : 0.089785 |
PolarSurfaceArea : 116.31 |
Druglikeness : -17.562 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.36364 |
Molecula Flexibility : 0.53555 |
Molecular Complexity : 0.92217 |
Fragments : 1 |
Non HAtoms : 99 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 63 |
Rings Closures : 4 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 72 |
Symmetricatoms : 67 |
Amides : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
2 Click to Load Molecule - (1,4,7-Triazonane-1,4,7-triyl)tris{[3,4-bis(decyloxy)phenyl]methanone}
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