C360H396Br3Cl18N30Ru9-9 — CID 161407226
octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine) (PubChem CID 161407226) has the molecular formula C360H396Br3Cl18N30Ru9-9 and a molecular weight of 6930.83 g/mol. Its IUPAC name is octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine).
| Compound Name | octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine) |
|---|---|
| PubChem CID | 161407226 |
| Molecular Formula | C360H396Br3Cl18N30Ru9-9 |
| Molecular Weight | 6930.83 g/mol |
| Exact Mass | 6922.53 |
| IUPAC Name | octakis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;pentakis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;bis(4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tetrakis(4-methylpyridine);tris(4-phenylpyridine);bis(pyridine) |
| SMILES | Brc1cccnc1.Brc1cccnc1.Brc1cccnc1.CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)C(c3ccccc3)C2c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)C(c3ccccc3)C2c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)C3CCCCC32)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)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/2C33H35N2.C25H33N2.5C21H27N2.C21H25N2.3C11H9N.8C7H6.4C6H7N.3C5H4BrN.2C5H5N.C5H8.18ClH.9Ru/c2*1-22-17-24(3)30(25(4)18-22)34-21-35(31-26(5)19-23(2)20-27(31)6)33(29-15-11-8-12-16-29)32(34)28-13-9-7-10-14-28;1-16-11-18(3)24(19(4)12-16)26-15-27(23-10-8-7-9-22(23)26)25-20(5)13-17(2)14-21(25)6;6*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;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*7-21,32-33H,1-6H3;11-15,22-23H,7-10H2,1-6H3;5*9-13H,7-8H2,1-6H3;7-13H,1-6H3;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 | JYUIVLHVVDLPFM-UHFFFAOYSA-A |
| XLogP | 99.88 |
| TPSA | 213.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 420 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 6930.83 |
| LogP ≤ 5 | 99.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |