About benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine)
benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) (PubChem CID 139168364) has the molecular formula C64H58N6Ni2O4
and a molecular weight of 1092.59 g/mol. Its IUPAC name is benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine).
Molecular Properties
| Compound Name | benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) |
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| PubChem CID | 139168364 |
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| Molecular Formula | C64H58N6Ni2O4 |
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| Molecular Weight | 1092.59 g/mol |
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| Exact Mass | 1090.32 |
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| IUPAC Name | benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) |
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| SMILES | CC(C)(C)c1ccc([O-])c(/C=N/c2ccccc2/N=C/c2cc(-c3ccc([O-])c(/C=N/c4ccccc4/N=C/c4cc(C(C)(C)C)ccc4[O-])c3)ccc2[O-])c1.[Ni+2].[Ni+2].c1ccccc1.c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/C48H46N4O4.C6H6.2C5H5N.2Ni/c1-47(2,3)37-17-21-45(55)35(25-37)29-51-41-13-9-7-11-39(41)49-27-33-23-31(15-19-43(33)53)32-16-20-44(54)34(24-32)28-50-40-12-8-10-14-42(40)52-30-36-26-38(48(4,5)6)18-22-46(36)56;3*1-2-4-6-5-3-1;;/h7-30,53-56H,1-6H3;1-6H;2*1-5H;;/q;;;;2*+2/p-4/b49-27+,50-28+,51-29+,52-30+;;;;; |
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| InChIKey | CSQZPYNKTHDXDK-QGZYOKOBSA-J |
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| XLogP | 13.09 |
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| TPSA | 167.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1092.59 |
| LogP ≤ 5 | 13.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine)?
The IUPAC name of benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) (CID 139168364) is benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine).
What is the SMILES notation for benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine)?
The canonical SMILES for benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) is CC(C)(C)c1ccc([O-])c(/C=N/c2ccccc2/N=C/c2cc(-c3ccc([O-])c(/C=N/c4ccccc4/N=C/c4cc(C(C)(C)C)ccc4[O-])c3)ccc2[O-])c1.[Ni+2].[Ni+2].c1ccccc1.c1ccncc1.c1ccncc1.
What is the InChIKey of benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine)?
The InChIKey is CSQZPYNKTHDXDK-QGZYOKOBSA-J. The full InChI is InChI=1S/C48H46N4O4.C6H6.2C5H5N.2Ni/c1-47(2,3)37-17-21-45(55)35(25-37)29-51-41-13-9-7-11-39(41)49-27-33-23-31(15-19-43(33)53)32-16-20-44(54)34(24-32)28-50-40-12-8-10-14-42(40)52-30-36-26-38(48(4,5)6)18-22-46(36)56;3*1-2-4-6-5-3-1;;/h7-30,53-56H,1-6H3;1-6H;2*1-5H;;/q;;;;2*+2/p-4/b49-27+,50-28+,51-29+,52-30+;;;;;.
What are the key properties of benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine)?
benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) has a molecular weight of 1092.59 g/mol, XLogP of 13.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-[3-[[2-[(5-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-4-oxidophenyl]phenolate;bis(nickel(2+));bis(pyridine) is sourced from PubChem (CID 139168364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).