Chemical : (1,3-Diphenylcyclopenta-2,4-dien-1-yl)-lambda~1~-thallane
Casrn : 163159-03-3 |
MolName : (1,3-Diphenylcyclopenta-2,4-dien-1-yl)-lambda~1~-thallane |
MolecularFormula : C17H13Tl |
Smiles : [Tl]C(C=C1)(C=C1c1ccccc1)c1ccccc1 |
InChI : InChI=1S/C17H13.Tl/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;/h1-13H; |
InChIK : YVMZEGQIZMWQRC-UHFFFAOYSA-N |
CanonicalSyTyLFy : d970ab4740b56a4f |
TotalMolweight : 421.67 |
Molweight : 421.67 |
MonoisotopicMass : 422.076126 |
CLogP : 3.5648 |
CLogS : -4.333 |
TotalSurfaceArea : 174.39 |
Druglikeness : -0.72367 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.61111 |
Molecula Flexibility : 0.40583 |
Molecular Complexity : 0.69969 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 1 |
Metal Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |