Chemical : (2-Acetamido-9H-fluoren-9-yl)(triphenyl)phosphanium bromide
Casrn : 6954-74-1 |
MolName : (2-Acetamido-9H-fluoren-9-yl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C33H27NOP |
Smiles : CC(Nc(cc1)cc(C2[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c1-c1c2cccc1)=O.[Br-] |
InChI : InChI=1S/C33H26NOP.BrH/c1-24(35)34-25-21-22-30-29-19-11-12-20-31(29)33(32(30)23-25)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;/h2-23,33H,1H3;1H/t33-;/m0./s1 |
InChIK : BGCNXZVRAQLVIX-WAQYZQTGSA-N |
CanonicalSyTyLFy : 74b0f16e3a39e7af |
TotalMolweight : 564.461 |
Molweight : 484.557 |
MonoisotopicMass : 484.183026 |
CLogP : 7.6744 |
CLogS : -10.837 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 366.27 |
Relative PSA : 0.066891 |
PolarSurfaceArea : 29.1 |
Druglikeness : -7.6575 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.33333 |
Molecula Flexibility : 0.35733 |
Molecular Complexity : 0.89586 |
Fragments : 2 |
Non HAtoms : 36 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 3 |
Symmetricatoms : 14 |
Amides : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |