C184H193Cl6N10Ni5O12S2-5 — CID 160925740
2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;1-N,2-N-bis(2,6-dichloro-4-methoxyphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methylnaphthalen-1-yl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;pentakis(methyl 2-methylpropanoate);nickel (PubChem CID 160925740) has the molecular formula C184H193Cl6N10Ni5O12S2-5 and a molecular weight of 3306.94 g/mol. Its IUPAC name is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;1-N,2-N-bis(2,6-dichloro-4-methoxyphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methylnaphthalen-1-yl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;pentakis(methyl 2-methylpropanoate);nickel.
| Compound Name | 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;1-N,2-N-bis(2,6-dichloro-4-methoxyphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methylnaphthalen-1-yl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;pentakis(methyl 2-methylpropanoate);nickel |
|---|---|
| PubChem CID | 160925740 |
| Molecular Formula | C184H193Cl6N10Ni5O12S2-5 |
| Molecular Weight | 3306.94 g/mol |
| Exact Mass | 3297.92 |
| IUPAC Name | 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;1-N,2-N-bis(2,6-dichloro-4-methoxyphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methylnaphthalen-1-yl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-methyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine;carbanide;pentakis(methyl 2-methylpropanoate);nickel |
| SMILES | CC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.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.COc1cc(Cl)c(/N=C2C(=N/c3c(Cl)cc(OC)cc3Cl)/c3cccc4cccc/2c34)c(Cl)c1.Cc1cc(C)c(/N=C2\SCCS\C2=N/c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc2ccccc2c1/N=C1C(=N/c2c(C)ccc3ccccc23)/c2cccc3cccc/1c23.Cc1cccc(C(C)C)c1/N=C1C(=N/c2c(C)cccc2C(C)C)/c2cccc3cccc/1c23.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ni].[Ni].[Ni].[Ni].[Ni] |
| InChI | InChI=1S/C40H30Cl2N2.C34H24N2.C32H32N2.C26H16Cl4N2O2.C22H26N2S2.5C5H10O2.5CH3.5Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;1-21-17-19-23-9-3-5-13-26(23)31(21)35-33-28-15-7-11-25-12-8-16-29(30(25)28)34(33)36-32-22(2)18-20-24-10-4-6-14-27(24)32;1-19(2)24-15-7-11-21(5)29(24)33-31-26-17-9-13-23-14-10-18-27(28(23)26)32(31)34-30-22(6)12-8-16-25(30)20(3)4;1-33-14-9-18(27)25(19(28)10-14)31-23-16-7-3-5-13-6-4-8-17(22(13)16)24(23)32-26-20(29)11-15(34-2)12-21(26)30;1-13-9-15(3)19(16(4)10-13)23-21-22(26-8-7-25-21)24-20-17(5)11-14(2)12-18(20)6;5*1-4(2)5(6)7-3;;;;;;;;;;/h3-26H,1-2H3;3-20H,1-2H3;7-20H,1-6H3;3-12H,1-2H3;9-12H,7-8H2,1-6H3;5*4H,1-3H3;5*1H3;;;;;/q;;;;;;;;;;5*-1;;;;;/b43-27+,44-28+;35-33+,36-34+;33-31+,34-32+;31-23+,32-24+;23-21-,24-22-;;;;;;;;;;;;;;; |
| InChIKey | KBBDCZKRWLDBJM-HIPFBXEVSA-N |
| XLogP | 52.34 |
| TPSA | 273.56 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 219 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3306.94 |
| LogP ≤ 5 | 52.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
| 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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