Chemical : (1~4~,3~4~-Dimethyl[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~5~-yl)boronic acid
Casrn : 848950-07-2 |
MolName : (1~4~,3~4~-Dimethyl[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~5~-yl)boronic acid |
MolecularFormula : C20H19O2B |
Smiles : Cc(cc1)ccc1-c1cc(B(O)O)cc(-c2ccc(C)cc2)c1 |
InChI : InChI=1S/C20H19BO2/c1-14-3-7-16(8-4-14)18-11-19(13-20(12-18)21(22)23)17-9-5-15(2)6-10-17/h3-13,22-23H,1-2H3 |
InChIK : FCZQEZNIZREUGW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 273fa1806375bb79 |
TotalMolweight : 302.18 |
Molweight : 302.18 |
MonoisotopicMass : 302.14781 |
CLogP : 5.3892 |
CLogS : -3.755 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 244.6 |
Relative PSA : 0.10711 |
PolarSurfaceArea : 40.46 |
Druglikeness : -13.215 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.56522 |
Molecula Flexibility : 0.37895 |
Molecular Complexity : 0.72232 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 12 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
2 Click to Load Molecule - (1~4~,3~4~-Dimethyl[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~5~-yl)boronic acid
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