zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate

C37H33BN6O2Zn — CID 139070326

IUPACzinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Zn+2]
InChIInChI=1S/C30H28BN6.C7H6O2.Zn/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;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeyZOWWUXUXURCGBM-UHFFFAOYSA-M
MW669.91 g/mol
LogP5.91
Rot. Bonds7

About zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate

zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate (PubChem CID 139070326) has the molecular formula C37H33BN6O2Zn and a molecular weight of 669.91 g/mol. Its IUPAC name is zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate.

Molecular Properties

Compound Namezinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
PubChem CID139070326
Molecular FormulaC37H33BN6O2Zn
Molecular Weight669.91 g/mol
Exact Mass668.20
IUPAC Namezinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Zn+2]
InChIInChI=1S/C30H28BN6.C7H6O2.Zn/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;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeyZOWWUXUXURCGBM-UHFFFAOYSA-M
XLogP5.91
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.91
LogP ≤ 55.91
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;1H-imidazole-4-carboxylate;methanol;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139070960
tetrakis(acetonitrile);iron(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;tetrafluoroborate
CID 139138076
cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139149093
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CID 90830280
dizinc;benzoate;hydroxide
CID 157317749
ethane;benzoate
CID 161103305
copper;zinc;tetrabenzoate
CID 174787917
CID 101232938
CID 101232938
fluoromethane benzoate
CID 162095004
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877

Frequently Asked Questions

What is the IUPAC name of zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The IUPAC name of zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate (CID 139070326) is zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate.
What is the SMILES notation for zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The canonical SMILES for zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccc1.[Zn+2].
What is the InChIKey of zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
The InChIKey is ZOWWUXUXURCGBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C7H6O2.Zn/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;8-7(9)6-4-2-1-3-5-6;/h4-21,31H,1-3H3;1-5H,(H,8,9);/q-1;;+2/p-1.
What are the key properties of zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate?
zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate has a molecular weight of 669.91 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate is sourced from PubChem (CID 139070326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).