Chemical : (2R,5R)-1-{[(2R,5R)-2,5-Diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenylpyrrolidin-1-ium tetrafluoroborate
Casrn : 1204324-09-3 |
MolName : (2R,5R)-1-{[(2R,5R)-2,5-Diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenylpyrrolidin-1-ium tetrafluoroborate |
MolecularFormula : BF4.C33H33N2 |
Smiles : F[B-](F)(F)F.C(C[C@@H]1c2ccccc2)[C@H](c2ccccc2)N1C=[N+]([C@H](CC1)c2ccccc2)[C@H]1c1ccccc1 |
InChI : InChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1 |
InChIK : RKLHUHRTFDXZEQ-ZNOPIPGTSA-N |
CanonicalSyTyLFy : 16c8e66a89fcfbff |
TotalMolweight : 544.442 |
Molweight : 457.639 |
MonoisotopicMass : 457.264373 |
CLogP : 6.7309 |
CLogS : -5.462 |
H Acceptors : 2 |
TotalSurfaceArea : 355.68 |
Relative PSA : -0.004639 |
PolarSurfaceArea : 6.25 |
Druglikeness : -0.39112 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.37143 |
Molecula Flexibility : 0.33114 |
Molecular Complexity : 0.81243 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 8 |
Symmetricatoms : 20 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
2 Click to Load Molecule - (2R,5R)-1-{[(2R,5R)-2,5-Diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenylpyrrolidin-1-ium tetrafluoroborate
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