C215H262Cl16N8O8Zr8 — CID 158459880
octakis(dichlorozirconium);2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)-4-methylphenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-methylphenol;2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)phenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-phenylphenol;2-(heptan-2-yliminomethyl)-3,6-dimethylphenol;2-(heptan-2-yliminomethyl)-6-methyl-3-phenylphenol;2-(heptan-2-yliminomethyl)-3-phenyl-6-(2-phenylpropan-2-yl)phenol;2-(heptan-2-yliminomethyl)-4-phenyl-6-(2-phenylpropan-2-yl)phenol (PubChem CID 158459880) has the molecular formula C215H262Cl16N8O8Zr8 and a molecular weight of 4383.55 g/mol. Its IUPAC name is octakis(dichlorozirconium);2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)-4-methylphenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-methylphenol;2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)phenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-phenylphenol;2-(heptan-2-yliminomethyl)-3,6-dimethylphenol;2-(heptan-2-yliminomethyl)-6-methyl-3-phenylphenol;2-(heptan-2-yliminomethyl)-3-phenyl-6-(2-phenylpropan-2-yl)phenol;2-(heptan-2-yliminomethyl)-4-phenyl-6-(2-phenylpropan-2-yl)phenol.
| Compound Name | octakis(dichlorozirconium);2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)-4-methylphenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-methylphenol;2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)phenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-phenylphenol;2-(heptan-2-yliminomethyl)-3,6-dimethylphenol;2-(heptan-2-yliminomethyl)-6-methyl-3-phenylphenol;2-(heptan-2-yliminomethyl)-3-phenyl-6-(2-phenylpropan-2-yl)phenol;2-(heptan-2-yliminomethyl)-4-phenyl-6-(2-phenylpropan-2-yl)phenol |
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| PubChem CID | 158459880 |
| Molecular Formula | C215H262Cl16N8O8Zr8 |
| Molecular Weight | 4383.55 g/mol |
| Exact Mass | 4362.77 |
| IUPAC Name | octakis(dichlorozirconium);2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)-4-methylphenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-methylphenol;2-(1,1-diphenylethyl)-6-(heptan-2-yliminomethyl)phenol;6-(1,1-diphenylethyl)-2-(heptan-2-yliminomethyl)-3-phenylphenol;2-(heptan-2-yliminomethyl)-3,6-dimethylphenol;2-(heptan-2-yliminomethyl)-6-methyl-3-phenylphenol;2-(heptan-2-yliminomethyl)-3-phenyl-6-(2-phenylpropan-2-yl)phenol;2-(heptan-2-yliminomethyl)-4-phenyl-6-(2-phenylpropan-2-yl)phenol |
| SMILES | CCCCCC(C)/N=C/c1c(-c2ccccc2)ccc(C(C)(C)c2ccccc2)c1O.CCCCCC(C)/N=C/c1c(-c2ccccc2)ccc(C(C)(c2ccccc2)c2ccccc2)c1O.CCCCCC(C)/N=C/c1c(-c2ccccc2)ccc(C)c1O.CCCCCC(C)/N=C/c1c(C)ccc(C(C)(c2ccccc2)c2ccccc2)c1O.CCCCCC(C)/N=C/c1c(C)ccc(C)c1O.CCCCCC(C)/N=C/c1cc(-c2ccccc2)cc(C(C)(C)c2ccccc2)c1O.CCCCCC(C)/N=C/c1cc(C)cc(C(C)(c2ccccc2)c2ccccc2)c1O.CCCCCC(C)/N=C/c1cccc(C(C)(c2ccccc2)c2ccccc2)c1O.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl.Cl[Zr]Cl |
| InChI | InChI=1S/C34H37NO.4C29H35NO.C28H33NO.C21H27NO.C16H25NO.16ClH.8Zr/c1-4-5-9-16-26(2)35-25-31-30(27-17-10-6-11-18-27)23-24-32(33(31)36)34(3,28-19-12-7-13-20-28)29-21-14-8-15-22-29;1-5-6-9-14-23(3)30-21-24-19-22(2)20-27(28(24)31)29(4,25-15-10-7-11-16-25)26-17-12-8-13-18-26;1-5-6-9-14-22(2)30-21-25-19-24(23-15-10-7-11-16-23)20-27(28(25)31)29(3,4)26-17-12-8-13-18-26;1-5-6-9-14-23(3)30-21-26-22(2)19-20-27(28(26)31)29(4,24-15-10-7-11-16-24)25-17-12-8-13-18-25;1-5-6-9-14-22(2)30-21-26-25(23-15-10-7-11-16-23)19-20-27(28(26)31)29(3,4)24-17-12-8-13-18-24;1-4-5-8-14-22(2)29-21-23-15-13-20-26(27(23)30)28(3,24-16-9-6-10-17-24)25-18-11-7-12-19-25;1-4-5-7-10-17(3)22-15-20-19(14-13-16(2)21(20)23)18-11-8-6-9-12-18;1-5-6-7-8-14(4)17-11-15-12(2)9-10-13(3)16(15)18;;;;;;;;;;;;;;;;;;;;;;;;/h6-8,10-15,17-26,36H,4-5,9,16H2,1-3H3;7-8,10-13,15-21,23,31H,5-6,9,14H2,1-4H3;7-8,10-13,15-22,31H,5-6,9,14H2,1-4H3;7-8,10-13,15-21,23,31H,5-6,9,14H2,1-4H3;7-8,10-13,15-22,31H,5-6,9,14H2,1-4H3;6-7,9-13,15-22,30H,4-5,8,14H2,1-3H3;6,8-9,11-15,17,23H,4-5,7,10H2,1-3H3;9-11,14,18H,5-8H2,1-4H3;16*1H;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;8*+2/p-16/b35-25+;4*30-21+;29-21+;22-15+;17-11+;;;;;;;;;;;;;;;;;;;;;;;; |
| InChIKey | SRAKXUQAQQIMGH-MFUZWYHVSA-A |
| XLogP | 67.53 |
| TPSA | 260.72 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 255 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4383.55 |
| LogP ≤ 5 | 67.53 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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