heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride

C76H80Cl10Co7N12O12 — CID 139157089

IUPACheptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
SMILESClCCl.ClCCl.ClCCl.ClCCl.[Cl-].[Cl-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/12C6H6NO.4CH2Cl2.2ClH.7Co/c12*8-5-6-3-1-2-4-7-6;4*2-1-3;;;;;;;;;/h12*1-4H,5H2;4*1H2;2*1H;;;;;;;/q12*-1;;;;;;;7*+2/p-2
InChIKeyLYYLKXSQIMBWQM-UHFFFAOYSA-L
MW2120.61 g/mol
LogP-1.02
Rot. Bonds12

About heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride

heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride (PubChem CID 139157089) has the molecular formula C76H80Cl10Co7N12O12 and a molecular weight of 2120.61 g/mol. Its IUPAC name is heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride.

Molecular Properties

Compound Nameheptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
PubChem CID139157089
Molecular FormulaC76H80Cl10Co7N12O12
Molecular Weight2120.61 g/mol
Exact Mass2114.82
IUPAC Nameheptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
SMILESClCCl.ClCCl.ClCCl.ClCCl.[Cl-].[Cl-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/12C6H6NO.4CH2Cl2.2ClH.7Co/c12*8-5-6-3-1-2-4-7-6;4*2-1-3;;;;;;;;;/h12*1-4H,5H2;4*1H2;2*1H;;;;;;;/q12*-1;;;;;;;7*+2/p-2
InChIKeyLYYLKXSQIMBWQM-UHFFFAOYSA-L
XLogP-1.02
TPSA431.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002120.61
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 67363352
ethane;pyridin-2-ylmethanamine
CID 90791011
pyridin-2-ylmethanol;vanadium
CID 176962038
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CID 91102000
2-(fluoromethyl)pyridine;hydroiodide
CID 173061202
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CID 20660763

Frequently Asked Questions

What is the IUPAC name of heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride?
The IUPAC name of heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride (CID 139157089) is heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride.
What is the SMILES notation for heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride?
The canonical SMILES for heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride is ClCCl.ClCCl.ClCCl.ClCCl.[Cl-].[Cl-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.
What is the InChIKey of heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride?
The InChIKey is LYYLKXSQIMBWQM-UHFFFAOYSA-L. The full InChI is InChI=1S/12C6H6NO.4CH2Cl2.2ClH.7Co/c12*8-5-6-3-1-2-4-7-6;4*2-1-3;;;;;;;;;/h12*1-4H,5H2;4*1H2;2*1H;;;;;;;/q12*-1;;;;;;;7*+2/p-2.
What are the key properties of heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride?
heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride has a molecular weight of 2120.61 g/mol, XLogP of -1.02, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride is sourced from PubChem (CID 139157089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).