C188H203Br2N10Ni5O10+5 — CID 158253643
1-N,2-N-bis(4-bromo-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-phenylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-propan-2-ylphenyl)acenaphthylene-1,2-diimine;carbanide;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+)) (PubChem CID 158253643) has the molecular formula C188H203Br2N10Ni5O10+5 and a molecular weight of 3216.02 g/mol. Its IUPAC name is 1-N,2-N-bis(4-bromo-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-phenylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-propan-2-ylphenyl)acenaphthylene-1,2-diimine;carbanide;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+)).
| Compound Name | 1-N,2-N-bis(4-bromo-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-phenylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-propan-2-ylphenyl)acenaphthylene-1,2-diimine;carbanide;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+)) |
|---|---|
| PubChem CID | 158253643 |
| Molecular Formula | C188H203Br2N10Ni5O10+5 |
| Molecular Weight | 3216.02 g/mol |
| Exact Mass | 3208.08 |
| IUPAC Name | 1-N,2-N-bis(4-bromo-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-phenylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-propan-2-ylphenyl)acenaphthylene-1,2-diimine;carbanide;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+)) |
| SMILES | CC(C)c1ccccc1/N=C1C(=N/c2ccccc2C(C)C)/c2cccc3cccc/1c23.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.Cc1cc(Br)cc(C)c1/N=C1C(=N/c2c(C)cc(Br)cc2C)/c2cccc3cccc/1c23.Cc1cc(C(C)(C)C)cc(C)c1/N=C1C(=N/c2c(C)cc(C(C)(C)C)cc2C)/c2cccc3cccc/1c23.Cc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/c2cccc3cccc/1c23.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc(-c2ccccc2/N=C2C(=N/c3ccccc3-c3ccccc3)/c3cccc4cccc/2c34)cc1 |
| InChI | InChI=1S/C36H24N2.C36H40N2.C30H28N2.C28H22Br2N2.C28H24N2.5C5H10O2.5CH3.5Ni/c1-3-13-25(14-4-1)28-19-7-9-23-32(28)37-35-30-21-11-17-27-18-12-22-31(34(27)30)36(35)38-33-24-10-8-20-29(33)26-15-5-2-6-16-26;1-21-17-26(35(5,6)7)18-22(2)31(21)37-33-28-15-11-13-25-14-12-16-29(30(25)28)34(33)38-32-23(3)19-27(20-24(32)4)36(8,9)10;1-19(2)22-13-5-7-17-26(22)31-29-24-15-9-11-21-12-10-16-25(28(21)24)30(29)32-27-18-8-6-14-23(27)20(3)4;1-15-11-20(29)12-16(2)25(15)31-27-22-9-5-7-19-8-6-10-23(24(19)22)28(27)32-26-17(3)13-21(30)14-18(26)4;1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4;5*1-4(2)5(6)7-3;;;;;;;;;;/h1-24H;11-20H,1-10H3;5-20H,1-4H3;5-14H,1-4H3;5-16H,1-4H3;5*4H,1-3H3;5*1H3;;;;;/q;;;;;;;;;;5*-1;5*+2/b37-35+,38-36+;37-33+,38-34+;31-29+,32-30+;31-27+,32-28+;29-27+,30-28+;;;;;;;;;;;;;;; |
| InChIKey | HLXZCWCKNOJKOO-MGVLLDHZSA-N |
| XLogP | 50.19 |
| TPSA | 255.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 215 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3216.02 |
| LogP ≤ 5 | 50.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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