decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate

C130H106Cl4Co10N44O3S4 — CID 139154583

IUPACdecakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate
SMILESCCOCC.ClCCl.ClCCl.O.O.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1
InChIInChI=1S/8C15H11N5.C4H10O.2CH2Cl2.4CNS.10Co.2H2O/c8*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;1-3-5-4-2;6*2-1-3;;;;;;;;;;;;/h8*1-11H;3-4H2,1-2H3;2*1H2;;;;;;;;;;;;;;;2*1H2/q8*-2;;;;4*-1;10*+2;;
InChIKeyUSIXWHSQTHZOSC-UHFFFAOYSA-N
MW3191.99 g/mol
LogP41.21
Rot. Bonds34

About decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate

decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate (PubChem CID 139154583) has the molecular formula C130H106Cl4Co10N44O3S4 and a molecular weight of 3191.99 g/mol. Its IUPAC name is decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate.

Molecular Properties

Compound Namedecakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate
PubChem CID139154583
Molecular FormulaC130H106Cl4Co10N44O3S4
Molecular Weight3191.99 g/mol
Exact Mass3188.05
IUPAC Namedecakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate
SMILESCCOCC.ClCCl.ClCCl.O.O.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1
InChIInChI=1S/8C15H11N5.C4H10O.2CH2Cl2.4CNS.10Co.2H2O/c8*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;1-3-5-4-2;6*2-1-3;;;;;;;;;;;;/h8*1-11H;3-4H2,1-2H3;2*1H2;;;;;;;;;;;;;;;2*1H2/q8*-2;;;;4*-1;10*+2;;
InChIKeyUSIXWHSQTHZOSC-UHFFFAOYSA-N
XLogP41.21
TPSA696.39 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003191.99
LogP ≤ 541.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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 decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate?
The IUPAC name of decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate (CID 139154583) is decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate.
What is the SMILES notation for decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate?
The canonical SMILES for decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate is CCOCC.ClCCl.ClCCl.O.O.[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.c1ccc([N-]c2cccc([N-]c3ccccn3)n2)nc1.
What is the InChIKey of decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate?
The InChIKey is USIXWHSQTHZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/8C15H11N5.C4H10O.2CH2Cl2.4CNS.10Co.2H2O/c8*1-3-10-16-12(6-1)18-14-8-5-9-15(20-14)19-13-7-2-4-11-17-13;1-3-5-4-2;6*2-1-3;;;;;;;;;;;;/h8*1-11H;3-4H2,1-2H3;2*1H2;;;;;;;;;;;;;;;2*1H2/q8*-2;;;;4*-1;10*+2;;.
What are the key properties of decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate?
decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate has a molecular weight of 3191.99 g/mol, XLogP of 41.21, 34 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(cobalt(2+));bis(dichloromethane);ethoxyethane;octakis(pyridin-2-yl-(6-pyridin-2-ylazanidyl-2-pyridinyl)azanide);tetraisothiocyanate;dihydrate is sourced from PubChem (CID 139154583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).