About bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate
bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate (PubChem CID 139052506) has the molecular formula C74H92B2Cl4Cu2F8N16
and a molecular weight of 1648.17 g/mol. Its IUPAC name is bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate.
Molecular Properties
| Compound Name | bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate |
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| PubChem CID | 139052506 |
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| Molecular Formula | C74H92B2Cl4Cu2F8N16 |
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| Molecular Weight | 1648.17 g/mol |
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| Exact Mass | 1644.51 |
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| IUPAC Name | bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate |
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| SMILES | CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.ClCCl.ClCCl.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+].[Cu+] |
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| InChI | InChI=1S/4C18H22N4.2CH2Cl2.2BF4.2Cu/c4*1-21(2)17-9-5-15(6-10-17)19-13-14-20-16-7-11-18(12-8-16)22(3)4;2*2-1-3;2*2-1(3,4)5;;/h4*5-14H,1-4H3;2*1H2;;;;/q;;;;;;2*-1;2*+1/b4*19-13+,20-14+;;;;;; |
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| InChIKey | VRFUIWKTKRVIEB-JPOXKBBQSA-N |
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| XLogP | 21.13 |
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| TPSA | 124.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 106 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1648.17 |
| LogP ≤ 5 | 21.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate?
The IUPAC name of bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate (CID 139052506) is bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate.
What is the SMILES notation for bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate?
The canonical SMILES for bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate is CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(/N=C/C=N/c2ccc(N(C)C)cc2)cc1.ClCCl.ClCCl.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate?
The InChIKey is VRFUIWKTKRVIEB-JPOXKBBQSA-N. The full InChI is InChI=1S/4C18H22N4.2CH2Cl2.2BF4.2Cu/c4*1-21(2)17-9-5-15(6-10-17)19-13-14-20-16-7-11-18(12-8-16)22(3)4;2*2-1-3;2*2-1(3,4)5;;/h4*5-14H,1-4H3;2*1H2;;;;/q;;;;;;2*-1;2*+1/b4*19-13+,20-14+;;;;;;.
What are the key properties of bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate?
bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate has a molecular weight of 1648.17 g/mol, XLogP of 21.13, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));bis(dichloromethane);tetrakis(4-[2-[4-(dimethylamino)phenyl]iminoethylideneamino]-N,N-dimethylaniline);ditetrafluoroborate is sourced from PubChem (CID 139052506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).