hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)

C78H54Au6N12S6 — CID 139123313

IUPAChexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
SMILES[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1
InChIInChI=1S/6C13H9N2S.6Au/c6*1-2-5-10(6-3-1)11-9-12(15-14-11)13-7-4-8-16-13;;;;;;/h6*1-9H;;;;;;/q6*-1;6*+1
InChIKeySXUALJMVPDFEKD-UHFFFAOYSA-N
MW2533.58 g/mol
LogP20.59
Rot. Bonds12

About hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)

hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide) (PubChem CID 139123313) has the molecular formula C78H54Au6N12S6 and a molecular weight of 2533.58 g/mol. Its IUPAC name is hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide).

Molecular Properties

Compound Namehexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
PubChem CID139123313
Molecular FormulaC78H54Au6N12S6
Molecular Weight2533.58 g/mol
Exact Mass2532.09
IUPAC Namehexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
SMILES[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1
InChIInChI=1S/6C13H9N2S.6Au/c6*1-2-5-10(6-3-1)11-9-12(15-14-11)13-7-4-8-16-13;;;;;;/h6*1-9H;;;;;;/q6*-1;6*+1
InChIKeySXUALJMVPDFEKD-UHFFFAOYSA-N
XLogP20.59
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.58
LogP ≤ 520.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Nonasilver;nonakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tris(4,6-dimethyldibenzothiophene)
CID 168342575
Hexasilver;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
CID 139120906
Hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
CID 139120907
Hexakis(gold(1+));tetrakis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);bis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
CID 139123312
Silver;tetrakis(dichloromethane);hexakis(gold(1+));tetrakis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);bis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide);hexafluorophosphate
CID 139123314
Gold, tris[|I-[3-phenyl-5-(2-thienyl)-1H-pyrazolato-|EN1:|EN2]]tri-, cyclo
CID 168437240

Frequently Asked Questions

What is the IUPAC name of hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)?
The IUPAC name of hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide) (CID 139123313) is hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide).
What is the SMILES notation for hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)?
The canonical SMILES for hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide) is [Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)[n-]n2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.c1ccc(-c2cc(-c3cccs3)n[n-]2)cc1.
What is the InChIKey of hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)?
The InChIKey is SXUALJMVPDFEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C13H9N2S.6Au/c6*1-2-5-10(6-3-1)11-9-12(15-14-11)13-7-4-8-16-13;;;;;;/h6*1-9H;;;;;;/q6*-1;6*+1.
What are the key properties of hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)?
hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide) has a molecular weight of 2533.58 g/mol, XLogP of 20.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide) is sourced from PubChem (CID 139123313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).