About pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate
pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate (PubChem CID 139151348) has the molecular formula C58H44Cl8Co5N30S2
and a molecular weight of 1803.62 g/mol. Its IUPAC name is pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate.
Molecular Properties
| Compound Name | pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate |
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| PubChem CID | 139151348 |
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| Molecular Formula | C58H44Cl8Co5N30S2 |
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| Molecular Weight | 1803.62 g/mol |
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| Exact Mass | 1798.80 |
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| IUPAC Name | pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate |
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| SMILES | ClCCl.ClCCl.ClCCl.ClCCl.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1 |
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| InChI | InChI=1S/4C13H9N7.4CH2Cl2.2CNS.5Co/c4*1-2-10(19-12-8-14-4-6-16-12)18-11(3-1)20-13-9-15-5-7-17-13;6*2-1-3;;;;;/h4*1-9H;4*1H2;;;;;;;/q4*-2;;;;;2*-1;5*+2 |
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| InChIKey | VRIOTWOYXUAZPX-UHFFFAOYSA-N |
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| XLogP | 20.33 |
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| TPSA | 415.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 103 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1803.62 |
| LogP ≤ 5 | 20.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate?
The IUPAC name of pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate (CID 139151348) is pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate.
What is the SMILES notation for pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate?
The canonical SMILES for pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate is ClCCl.ClCCl.ClCCl.ClCCl.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.c1cc([N-]c2cnccn2)nc([N-]c2cnccn2)c1.
What is the InChIKey of pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate?
The InChIKey is VRIOTWOYXUAZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9N7.4CH2Cl2.2CNS.5Co/c4*1-2-10(19-12-8-14-4-6-16-12)18-11(3-1)20-13-9-15-5-7-17-13;6*2-1-3;;;;;/h4*1-9H;4*1H2;;;;;;;/q4*-2;;;;;2*-1;5*+2.
What are the key properties of pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate?
pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate has a molecular weight of 1803.62 g/mol, XLogP of 20.33, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate is sourced from PubChem (CID 139151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).