About lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate
lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate (PubChem CID 139129307) has the molecular formula C27H54Cl3N6Ni3O12PbS6
and a molecular weight of 1336.80 g/mol. Its IUPAC name is lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate.
Molecular Properties
| Compound Name | lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate |
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| PubChem CID | 139129307 |
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| Molecular Formula | C27H54Cl3N6Ni3O12PbS6 |
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| Molecular Weight | 1336.80 g/mol |
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| Exact Mass | 1332.90 |
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| IUPAC Name | lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate |
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| SMILES | [Ni+2].[Ni+2].[Ni+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Pb+2].[S-]CCN1CCCN(CC[S-])CC1.[S-]CCN1CCCN(CC[S-])CC1.[S-]CCN1CCCN(CC[S-])CC1 |
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| InChI | InChI=1S/3C9H20N2S2.3ClHO4.3Ni.Pb/c3*12-8-6-10-2-1-3-11(5-4-10)7-9-13;3*2-1(3,4)5;;;;/h3*12-13H,1-9H2;3*(H,2,3,4,5);;;;/q;;;;;;2*+2;+3;+2/p-9 |
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| InChIKey | NHWJTVDKDOBVJH-UHFFFAOYSA-E |
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| XLogP | -14.39 |
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| TPSA | 296.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1336.80 |
| LogP ≤ 5 | -14.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate?
The IUPAC name of lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate (CID 139129307) is lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate.
What is the SMILES notation for lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate?
The canonical SMILES for lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate is [Ni+2].[Ni+2].[Ni+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Pb+2].[S-]CCN1CCCN(CC[S-])CC1.[S-]CCN1CCCN(CC[S-])CC1.[S-]CCN1CCCN(CC[S-])CC1.
What is the InChIKey of lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate?
The InChIKey is NHWJTVDKDOBVJH-UHFFFAOYSA-E. The full InChI is InChI=1S/3C9H20N2S2.3ClHO4.3Ni.Pb/c3*12-8-6-10-2-1-3-11(5-4-10)7-9-13;3*2-1(3,4)5;;;;/h3*12-13H,1-9H2;3*(H,2,3,4,5);;;;/q;;;;;;2*+2;+3;+2/p-9.
What are the key properties of lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate?
lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate has a molecular weight of 1336.80 g/mol, XLogP of -14.39, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lead(2+);bis(nickel(2+));nickel(3+);tris(2-[4-(2-sulfidoethyl)-1,4-diazepan-1-yl]ethanethiolate);triperchlorate is sourced from PubChem (CID 139129307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).