copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate

C32H31BCuN6O2 — CID 139070125

IUPACcopper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate
SMILESCC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cu+2]
InChIInChI=1S/C30H28BN6.C2H4O2.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1
InChIKeyMPSNRJZQSNAJNE-UHFFFAOYSA-M
MW606.00 g/mol
LogP4.62
Rot. Bonds6

About copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate

copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate (PubChem CID 139070125) has the molecular formula C32H31BCuN6O2 and a molecular weight of 606.00 g/mol. Its IUPAC name is copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate.

Molecular Properties

Compound Namecopper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate
PubChem CID139070125
Molecular FormulaC32H31BCuN6O2
Molecular Weight606.00 g/mol
Exact Mass605.19
IUPAC Namecopper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate
SMILESCC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cu+2]
InChIInChI=1S/C30H28BN6.C2H4O2.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1
InChIKeyMPSNRJZQSNAJNE-UHFFFAOYSA-M
XLogP4.62
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

zinc;(Z)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-olate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139130244
cobalt(2+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139149092
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
CID 118855576
CID 118855576
CID 118855577
CID 118855577
ZINC;benzene;hydrogen carbonate;tris(3-tert-butyl-5-methylpyrazol-1-yl)boranuide
CID 139042857
acetato(3,5-diphenylpyrazole)[tris(3,5-diphenylpyrazolyl)borato]cobalt(II)
CID 139059601
3,5-diphenyl-1H-pyrazole;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;acetate
CID 139119628
Tp(Ph,Me)Zn(acac)
CID 139130446
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Tp(Ph,Me)Zn-OMe
CID 139130454
Tp(Ph,Me)ZnOC(O)OMe
CID 139130455

Frequently Asked Questions

What is the IUPAC name of copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate?
The IUPAC name of copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate (CID 139070125) is copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate.
What is the SMILES notation for copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate?
The canonical SMILES for copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate is CC(=O)[O-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cu+2].
What is the InChIKey of copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate?
The InChIKey is MPSNRJZQSNAJNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C2H4O2.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2(3)4;/h4-21,31H,1-3H3;1H3,(H,3,4);/q-1;;+2/p-1.
What are the key properties of copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate?
copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate has a molecular weight of 606.00 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;acetate is sourced from PubChem (CID 139070125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).