Chemical : (1E,1'E)-1,1'-(3,3'-Dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(3,3-dimethyltriaz-1-ene)
Casrn : 28287-12-9 |
MolName : (1E,1'E)-1,1'-(3,3'-Dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(3,3-dimethyltriaz-1-ene) |
MolecularFormula : C18H24N6O2 |
Smiles : CN(C)/N=N/c(ccc(-c(cc1)cc(OC)c1/N=N/N(C)C)c1)c1OC |
InChI : InChI=1S/C18H24N6O2/c1-23(2)21-19-15-9-7-13(11-17(15)25-5)14-8-10-16(18(12-14)26-6)20-22-24(3)4/h7-12H,1-6H3 |
InChIK : PRKCMFXLTKFNGT-UHFFFAOYSA-N |
CanonicalSyTyLFy : a0e457b7973af7fa |
TotalMolweight : 356.429 |
Molweight : 356.429 |
MonoisotopicMass : 356.196074 |
CLogP : 4.4492 |
CLogS : -4.072 |
H Acceptors : 8 |
TotalSurfaceArea : 293.22 |
Relative PSA : 0.24944 |
PolarSurfaceArea : 74.38 |
Druglikeness : -4.4811 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.43861 |
Molecular Complexity : 0.78821 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
2 Click to Load Molecule - (1E,1'E)-1,1'-(3,3'-Dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(3,3-dimethyltriaz-1-ene)
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