dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate

C76H66B2Cu2N16O4 — CID 139153486

IUPACdicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/2C27H22BN6.2C9H8N2.2C2H4O2.2Cu/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;2*1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2(3)4;;/h2*1-21,28H;2*1-7H,(H,10,11);2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2
InChIKeyHBWIEHLTXQELDQ-UHFFFAOYSA-L
MW1416.19 g/mol
LogP11.54
Rot. Bonds14

About dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate

dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate (PubChem CID 139153486) has the molecular formula C76H66B2Cu2N16O4 and a molecular weight of 1416.19 g/mol. Its IUPAC name is dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate.

Molecular Properties

Compound Namedicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate
PubChem CID139153486
Molecular FormulaC76H66B2Cu2N16O4
Molecular Weight1416.19 g/mol
Exact Mass1414.42
IUPAC Namedicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/2C27H22BN6.2C9H8N2.2C2H4O2.2Cu/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;2*1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2(3)4;;/h2*1-21,28H;2*1-7H,(H,10,11);2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2
InChIKeyHBWIEHLTXQELDQ-UHFFFAOYSA-L
XLogP11.54
TPSA244.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.19
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

acetato(3,5-diphenylpyrazole)[tris(3,5-diphenylpyrazolyl)borato]cobalt(II)
CID 139059601
Bis(iron(2+));bis(2-oxopropanoate);bis(tris(3,5-diphenylpyrazol-1-yl)boranuide)
CID 139119626
3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
CID 139119628
copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
CID 139131026
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II)
CID 139134988
Cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
CID 139155478
Bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)
CID 139155479
Cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
CID 139155480
Calcium bis(tris(5-methyl-3-phenylpyrazol-2-ium-1-yl)boranuide)
CID 168332226

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate?
The IUPAC name of dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate (CID 139153486) is dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate.
What is the SMILES notation for dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate?
The canonical SMILES for dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate is CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate?
The InChIKey is HBWIEHLTXQELDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H22BN6.2C9H8N2.2C2H4O2.2Cu/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;2*1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2(3)4;;/h2*1-21,28H;2*1-7H,(H,10,11);2*1H3,(H,3,4);;/q2*-1;;;;;2*+2/p-2.
What are the key properties of dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate?
dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate has a molecular weight of 1416.19 g/mol, XLogP of 11.54, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5-phenyl-1H-pyrazole);bis(tris(3-phenylpyrazol-1-yl)boranuide);diacetate is sourced from PubChem (CID 139153486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).