C288H315Br3Cl18N21Ru9-9 — CID 157374276
octakis(benzylidene(dichloro)ruthenium);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(2,3-diphenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-ide;1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide;pentakis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide) (PubChem CID 157374276) has the molecular formula C288H315Br3Cl18N21Ru9-9 and a molecular weight of 5858.33 g/mol. Its IUPAC name is octakis(benzylidene(dichloro)ruthenium);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(2,3-diphenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-ide;1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide;pentakis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide).
| Compound Name | octakis(benzylidene(dichloro)ruthenium);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(2,3-diphenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-ide;1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide;pentakis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide) |
|---|---|
| PubChem CID | 157374276 |
| Molecular Formula | C288H315Br3Cl18N21Ru9-9 |
| Molecular Weight | 5858.33 g/mol |
| Exact Mass | 5850.87 |
| IUPAC Name | octakis(benzylidene(dichloro)ruthenium);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(2,3-diphenyl-1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine);1-(2,4,6-trimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-ide;1-(2,4,6-trimethylphenyl)-2,3-dihydropyrrol-2-ide;pentakis(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide) |
| SMILES | Brc1cccnc1.Brc1cccnc1.Brc1cccnc1.CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2C=CC[CH-]2)c(C)c1.Cc1cc(C)c(N2[CH-]CC(c3ccccc3)C2c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-]CC(c3ccccc3)C2c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-]CC3CCCCC32)c(C)c1.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccncc1.c1ccncc1 |
| InChI | InChI=1S/2C25H26N.C17H24N.5C13H18N.C13H16N.3C11H9N.8C7H6.4C6H7N.3C5H4BrN.2C5H5N.C5H8.18ClH.9Ru/c2*1-18-16-19(2)24(20(3)17-18)26-15-14-23(21-10-6-4-7-11-21)25(26)22-12-8-5-9-13-22;1-12-10-13(2)17(14(3)11-12)18-9-8-15-6-4-5-7-16(15)18;6*1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;3*1-2-4-10(5-3-1)11-6-8-12-9-7-11;8*1-7-5-3-2-4-6-7;4*1-6-2-4-7-5-3-6;3*6-5-2-1-3-7-4-5;2*1-2-4-6-5-3-1;1-4-5(2)3;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*4-13,15-17,23,25H,14H2,1-3H3;9-11,15-16H,4-8H2,1-3H3;5*6,8-9H,4-5,7H2,1-3H3;4,6-9H,5H2,1-3H3;3*1-9H;8*1-6H;4*2-5H,1H3;3*1-4H;2*1-5H;1,4H,2-3H3;18*1H;;;;;;;;;/q9*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;9*+2/p-18 |
| InChIKey | RZKYQYVQBPKDBP-UHFFFAOYSA-A |
| XLogP | 84.21 |
| TPSA | 183.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 339 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5858.33 |
| LogP ≤ 5 | 84.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |