About bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine)
bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) (PubChem CID 139167148) has the molecular formula C44H40N4Ni2O6
and a molecular weight of 838.21 g/mol. Its IUPAC name is bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine).
Molecular Properties
| Compound Name | bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) |
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| PubChem CID | 139167148 |
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| Molecular Formula | C44H40N4Ni2O6 |
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| Molecular Weight | 838.21 g/mol |
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| Exact Mass | 836.17 |
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| IUPAC Name | bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) |
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| SMILES | COc1ccc(/C([O-])=C/C(C)=N/c2ccccc2[O-])cc1.COc1ccc(/C([O-])=C/C(C)=N/c2ccccc2[O-])cc1.[Ni+2].[Ni+2].c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/2C17H17NO3.2C5H5N.2Ni/c2*1-12(18-15-5-3-4-6-16(15)19)11-17(20)13-7-9-14(21-2)10-8-13;2*1-2-4-6-5-3-1;;/h2*3-11,19-20H,1-2H3;2*1-5H;;/q;;;;2*+2/p-4/b2*17-11-,18-12+;;;; |
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| InChIKey | QVRTWVVLAKIRDH-QJBJJCSPSA-J |
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| XLogP | 6.68 |
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| TPSA | 161.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 838.21 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine)?
The IUPAC name of bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) (CID 139167148) is bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine).
What is the SMILES notation for bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine)?
The canonical SMILES for bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) is COc1ccc(/C([O-])=C/C(C)=N/c2ccccc2[O-])cc1.COc1ccc(/C([O-])=C/C(C)=N/c2ccccc2[O-])cc1.[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine)?
The InChIKey is QVRTWVVLAKIRDH-QJBJJCSPSA-J. The full InChI is InChI=1S/2C17H17NO3.2C5H5N.2Ni/c2*1-12(18-15-5-3-4-6-16(15)19)11-17(20)13-7-9-14(21-2)10-8-13;2*1-2-4-6-5-3-1;;/h2*3-11,19-20H,1-2H3;2*1-5H;;/q;;;;2*+2/p-4/b2*17-11-,18-12+;;;;.
What are the key properties of bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine)?
bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) has a molecular weight of 838.21 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(Z)-4-(4-methoxyphenyl)-4-oxidobut-3-en-2-ylidene]amino]phenolate);bis(nickel(2+));bis(pyridine) is sourced from PubChem (CID 139167148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).