Chemical : (1Z,2E)-N~1~,N~2~-Bis(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
Casrn : 444798-21-4 |
MolName : (1Z,2E)-N~1~,N~2~-Bis(3,5-dimethylphenyl)acenaphthylene-1,2-diimine |
MolecularFormula : C28H24N2 |
Smiles : Cc1cc(/N=C(\c2c(c3ccc4)c4ccc2)/C3=N\c2cc(C)cc(C)c2)cc(C)c1 |
InChI : InChI=1S/C28H24N2/c1-17-11-18(2)14-22(13-17)29-27-24-9-5-7-21-8-6-10-25(26(21)24)28(27)30-23-15-19(3)12-20(4)16-23/h5-16H,1-4H3 |
InChIK : YQGCSQOLPRLWQZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 68102f415b15c709 |
TotalMolweight : 388.513 |
Molweight : 388.513 |
MonoisotopicMass : 388.193948 |
CLogP : 6.4818 |
CLogS : -7.948 |
H Acceptors : 2 |
TotalSurfaceArea : 308.86 |
Relative PSA : 0.074532 |
PolarSurfaceArea : 24.72 |
Druglikeness : -0.25083 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.25567 |
Molecular Complexity : 0.87835 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 4 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - (1Z,2E)-N~1~,N~2~-Bis(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|