Chemical : (1,3-Diphenylnaphtho[2,3-c]thiene-6,7-diyl)bis(phenylmethanone)
Casrn : 59496-98-9 |
MolName : (1,3-Diphenylnaphtho[2,3-c]thiene-6,7-diyl)bis(phenylmethanone) |
MolecularFormula : C38H24O2S |
Smiles : O=C(c1ccccc1)c1cc2cc3c(-c4ccccc4)sc(-c4ccccc4)c3cc2cc1C(c1ccccc1)=O |
InChI : InChI=1S/C38H24O2S/c39-35(25-13-5-1-6-14-25)31-21-29-23-33-34(24-30(29)22-32(31)36(40)26-15-7-2-8-16-26)38(28-19-11-4-12-20-28)41-37(33)27-17-9-3-10-18-27/h1-24H |
InChIK : KROVSYVYQYQKAF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7e38cb267dea98b4 |
TotalMolweight : 544.673 |
Molweight : 544.673 |
MonoisotopicMass : 544.1497 |
CLogP : 9.8894 |
CLogS : -13.142 |
H Acceptors : 2 |
TotalSurfaceArea : 412.94 |
Relative PSA : 0.11246 |
PolarSurfaceArea : 62.38 |
Druglikeness : 1.7731 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.39024 |
Molecula Flexibility : 0.23339 |
Molecular Complexity : 0.96089 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 7 |
Aromatic Atoms : 37 |
Symmetricatoms : 24 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |