cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate

C53H40CoN10OS2 — CID 139197170

IUPACcobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
SMILESCO.[Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1
InChIInChI=1S/2C25H18N4.2CNS.CH4O.Co/c2*1-2-7-20(8-3-1)24-17-21(18-25(28-24)23-9-4-5-14-26-23)19-10-12-22(13-11-19)29-16-6-15-27-29;2*2-1-3;1-2;/h2*1-18H;;;2H,1H3;/q;;2*-1;;+2
InChIKeyAXNOJHMMBFFSBS-UHFFFAOYSA-N
MW956.04 g/mol
LogP12.25
Rot. Bonds8

About cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate

cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate (PubChem CID 139197170) has the molecular formula C53H40CoN10OS2 and a molecular weight of 956.04 g/mol. Its IUPAC name is cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate.

Molecular Properties

Compound Namecobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
PubChem CID139197170
Molecular FormulaC53H40CoN10OS2
Molecular Weight956.04 g/mol
Exact Mass955.22
IUPAC Namecobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
SMILESCO.[Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1
InChIInChI=1S/2C25H18N4.2CNS.CH4O.Co/c2*1-2-7-20(8-3-1)24-17-21(18-25(28-24)23-9-4-5-14-26-23)19-10-12-22(13-11-19)29-16-6-15-27-29;2*2-1-3;1-2;/h2*1-18H;;;2H,1H3;/q;;2*-1;;+2
InChIKeyAXNOJHMMBFFSBS-UHFFFAOYSA-N
XLogP12.25
TPSA152.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.04
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The IUPAC name of cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate (CID 139197170) is cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate.
What is the SMILES notation for cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The canonical SMILES for cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate is CO.[Co+2].[N-]=C=S.[N-]=C=S.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1.c1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cc(-c3ccccn3)n2)cc1.
What is the InChIKey of cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The InChIKey is AXNOJHMMBFFSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18N4.2CNS.CH4O.Co/c2*1-2-7-20(8-3-1)24-17-21(18-25(28-24)23-9-4-5-14-26-23)19-10-12-22(13-11-19)29-16-6-15-27-29;2*2-1-3;1-2;/h2*1-18H;;;2H,1H3;/q;;2*-1;;+2.
What are the key properties of cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate has a molecular weight of 956.04 g/mol, XLogP of 12.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);methanol;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate is sourced from PubChem (CID 139197170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).