C132H112F15N12O2S2W5-5 — CID 161130567
1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;4-methyldibenzothiophene;3-methyl-8H-1,6-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;methylsulfonylbenzene;tungsten (PubChem CID 161130567) has the molecular formula C132H112F15N12O2S2W5-5 and a molecular weight of 3166.73 g/mol. Its IUPAC name is 1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;4-methyldibenzothiophene;3-methyl-8H-1,6-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;methylsulfonylbenzene;tungsten.
| Compound Name | 1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;4-methyldibenzothiophene;3-methyl-8H-1,6-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;methylsulfonylbenzene;tungsten |
|---|---|
| PubChem CID | 161130567 |
| Molecular Formula | C132H112F15N12O2S2W5-5 |
| Molecular Weight | 3166.73 g/mol |
| Exact Mass | 3165.58 |
| IUPAC Name | 1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;4-methyldibenzothiophene;3-methyl-8H-1,6-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;methylsulfonylbenzene;tungsten |
| SMILES | C#Cc1cc(C)ccc1C#N.CC(F)(F)c1c[c-]ccc1.CC(F)(F)c1cc[c-]cc1.CS(=O)(=O)c1cc[c-]cc1.Cc1[c-]c(C)cc(C#N)c1.Cc1c(C)c2cccnc2c2ncccc12.Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C.Cc1ccc(C(F)(F)F)c(C(C)(F)F)c1.Cc1cccc2c1sc1ccccc12.Cc1cnc2[c-]cncc2c1.Cc1cnc2ccccc2c1.Cc1nc2ccccc2c2ccccc12.Cn1cnc2cc3c(cc21)ncn3C.[W].[W].[W].[W].[W] |
| InChI | InChI=1S/C14H12N2.C14H11N.C13H10S.C10H8F6.C10H9F5.C10H10N4.C10H9N.C10H7N.C9H7N2.C9H8N.2C8H7F2.C7H7O2S.5W/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15-10;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-5-3-7(9(11,12)13)8(4-6(5)2)10(14,15)16;1-6-3-4-7(10(13,14)15)8(5-6)9(2,11)12;1-13-5-11-7-4-10-8(3-9(7)13)12-6-14(10)2;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-9-6-8(2)4-5-10(9)7-11;1-7-4-8-6-10-3-2-9(8)11-5-7;1-7-3-8(2)5-9(4-7)6-10;2*1-8(9,10)7-5-3-2-4-6-7;1-10(8,9)7-5-3-2-4-6-7;;;;;/h3-8H,1-2H3;2-9H,1H3;2-8H,1H3;3-4H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-7H,1H3;1,4-6H,2H3;3-6H,1H3;4-5H,1-2H3;3-6H,1H3;2-3,5-6H,1H3;3-6H,1H3;;;;;/q;;;;;;;;5*-1;;;;; |
| InChIKey | JPTPSPIPVMDQSS-UHFFFAOYSA-N |
| XLogP | 35.57 |
| TPSA | 194.70 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3166.73 |
| LogP ≤ 5 | 35.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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