Chemical : (1E,1'E)-1,1'-(9,9'-Spirobi[fluorene]-2,2'-diyl)bis(3,3-diethyltriaz-1-ene)
Casrn : 790674-47-4 |
MolName : (1E,1'E)-1,1'-(9,9'-Spirobi[fluorene]-2,2'-diyl)bis(3,3-diethyltriaz-1-ene) |
MolecularFormula : C33H34N6 |
Smiles : CCN(CC)/N=N/c(cc1)cc(C23c(cc(cc4)/N=N/N(CC)CC)c4-c4c2cccc4)c1-c1c3cccc1 |
InChI : InChI=1S/C33H34N6/c1-5-38(6-2)36-34-23-17-19-27-25-13-9-11-15-29(25)33(31(27)21-23)30-16-12-10-14-26(30)28-20-18-24(22-32(28)33)35-37-39(7-3)8-4/h9-22H,5-8H2,1-4H3/b36-34+,37-35? |
InChIK : VAKOWOMFXVFUNP-HHTLYKBMSA-N |
CanonicalSyTyLFy : 76576e43c74b3af0 |
TotalMolweight : 514.675 |
Molweight : 514.675 |
MonoisotopicMass : 514.284494 |
CLogP : 8.8644 |
CLogS : -12.952 |
H Acceptors : 6 |
TotalSurfaceArea : 406.67 |
Relative PSA : 0.13067 |
PolarSurfaceArea : 55.92 |
Druglikeness : -2.6396 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4359 |
Molecula Flexibility : 0.25665 |
Molecular Complexity : 0.97429 |
Fragments : 1 |
Non HAtoms : 39 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 9 |
Symmetricatoms : 21 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
2 Click to Load Molecule - (1E,1'E)-1,1'-(9,9'-Spirobi[fluorene]-2,2'-diyl)bis(3,3-diethyltriaz-1-ene)
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