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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Related Compounds

2-[1-[[3-[4-[3-[(3-Pyridin-2-ylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]pyrazol-3-yl]pyridine
CID 5241980
2-[1-[4-[4-(3-Pyridin-2-ylpyrazol-1-yl)phenyl]phenyl]pyrazol-3-yl]pyridine
CID 5241981
5-[(3-Pyridin-2-ylpyrazol-1-yl)methyl]-2-[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine
CID 102517782
Cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
CID 139197165
2-Phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine
CID 139198225
Disilver;bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diperchlorate
CID 139198226
4-[4-(3-Pyridin-2-yl-1-trityl-1H-pyrazol-4-yl)Pyridin-2-yl]phenyl-amine
CID 11504981
(4-{4-[3-(6-methylpyridin-2-yl)-1-(triphenylmethyl)-1H-pyrazol-4-yl]-pyridin-2-yl}phenyl)amine
CID 58612149
4-[4-[4-(3-Pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]phenyl]morpholine
CID 60087878
4-(4-{4-[3-(6-methyl-2-pyridinyl)-1-(triphenylmethyl)-1H-pyrazol-4-yl]-2-pyridinyl}phenyl)morpholine
CID 69602907
20-[[2-(2-Ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene
CID 91173199
N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate
CID 140887308

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).