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

C52H36CdN10S2 — CID 139197165

IUPACcadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
SMILES[Cd+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.Cd/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;/h2*1-18H;;;/q;;2*-1;+2
InChIKeyWJKAUQWAUGYHKH-UHFFFAOYSA-N
MW977.48 g/mol
LogP12.64
Rot. Bonds8

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

cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate (PubChem CID 139197165) has the molecular formula C52H36CdN10S2 and a molecular weight of 977.48 g/mol. Its IUPAC name is cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate.

Molecular Properties

Compound Namecadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
PubChem CID139197165
Molecular FormulaC52H36CdN10S2
Molecular Weight977.48 g/mol
Exact Mass978.16
IUPAC Namecadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate
SMILES[Cd+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.Cd/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;/h2*1-18H;;;/q;;2*-1;+2
InChIKeyWJKAUQWAUGYHKH-UHFFFAOYSA-N
XLogP12.64
TPSA131.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.48
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The IUPAC name of cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate (CID 139197165) is cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate.
What is the SMILES notation for cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The canonical SMILES for cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate is [Cd+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 cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
The InChIKey is WJKAUQWAUGYHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18N4.2CNS.Cd/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;/h2*1-18H;;;/q;;2*-1;+2.
What are the key properties of cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate?
cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate has a molecular weight of 977.48 g/mol, XLogP of 12.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-phenyl-4-(4-pyrazol-1-ylphenyl)-6-pyridin-2-ylpyridine);diisothiocyanate is sourced from PubChem (CID 139197165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).