cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate

C34H36CoN6O8S2 — CID 139083761

IUPACcobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate
SMILESCCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C8H9NO2.2CNS.Co/c4*1-2-11-8(10)7-3-5-9-6-4-7;2*2-1-3;/h4*3-6H,2H2,1H3;;;/q;;;;2*-1;+2
InChIKeyCEKGWAOUMATXON-UHFFFAOYSA-N
MW779.76 g/mol
LogP6.35
Rot. Bonds8

About cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate

cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate (PubChem CID 139083761) has the molecular formula C34H36CoN6O8S2 and a molecular weight of 779.76 g/mol. Its IUPAC name is cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate.

Molecular Properties

Compound Namecobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate
PubChem CID139083761
Molecular FormulaC34H36CoN6O8S2
Molecular Weight779.76 g/mol
Exact Mass779.14
IUPAC Namecobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate
SMILESCCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C8H9NO2.2CNS.Co/c4*1-2-11-8(10)7-3-5-9-6-4-7;2*2-1-3;/h4*3-6H,2H2,1H3;;;/q;;;;2*-1;+2
InChIKeyCEKGWAOUMATXON-UHFFFAOYSA-N
XLogP6.35
TPSA201.36 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate?
The IUPAC name of cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate (CID 139083761) is cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate.
What is the SMILES notation for cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate?
The canonical SMILES for cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate is CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.CCOC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate?
The InChIKey is CEKGWAOUMATXON-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H9NO2.2CNS.Co/c4*1-2-11-8(10)7-3-5-9-6-4-7;2*2-1-3;/h4*3-6H,2H2,1H3;;;/q;;;;2*-1;+2.
What are the key properties of cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate?
cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate has a molecular weight of 779.76 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tetrakis(ethyl pyridine-4-carboxylate);diisothiocyanate is sourced from PubChem (CID 139083761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).