Pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate

C₅₈H₄₄Cl₈Co₅N₃₀S₂ — CID 139151348

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
• PubChem CID: 139151348
• Molecular Formula: C₅₈H₄₄Cl₈Co₅N₃₀S₂
• Molecular Weight: 1803.62 g/mol
• Exact Mass: 1798.80
• IUPAC Name: pentakis(cobalt(2+));tetrakis(dichloromethane);tetrakis(pyrazin-2-yl-(6-pyrazin-2-ylazanidyl-2-pyridinyl)azanide);diisothiocyanate
• 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
• 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
• InChIKey: VRIOTWOYXUAZPX-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 415.20 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 139151348 — identifiers, structure, computed properties (public domain)

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