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

C34H27BN6O2Zn — CID 139054408

IUPACzinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESO=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C7H6O2.Zn/c1-4-10-22(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;8-7(9)6-4-2-1-3-5-6;/h1-21,28H;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeySSQYHXLRWXBPIC-UHFFFAOYSA-M
MW627.83 g/mol
LogP4.99
Rot. Bonds7

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

zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate (PubChem CID 139054408) has the molecular formula C34H27BN6O2Zn and a molecular weight of 627.83 g/mol. Its IUPAC name is zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate.

Molecular Properties

Compound Namezinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate
PubChem CID139054408
Molecular FormulaC34H27BN6O2Zn
Molecular Weight627.83 g/mol
Exact Mass626.16
IUPAC Namezinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate
SMILESO=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C7H6O2.Zn/c1-4-10-22(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;8-7(9)6-4-2-1-3-5-6;/h1-21,28H;1-5H,(H,8,9);/q-1;;+2/p-1
InChIKeySSQYHXLRWXBPIC-UHFFFAOYSA-M
XLogP4.99
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate?
The IUPAC name of zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate (CID 139054408) is zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate.
What is the SMILES notation for zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate?
The canonical SMILES for zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate is O=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate?
The InChIKey is SSQYHXLRWXBPIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22BN6.C7H6O2.Zn/c1-4-10-22(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;8-7(9)6-4-2-1-3-5-6;/h1-21,28H;1-5H,(H,8,9);/q-1;;+2/p-1.
What are the key properties of zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate?
zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate has a molecular weight of 627.83 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(3-phenylpyrazol-1-yl)boranuide;benzoate is sourced from PubChem (CID 139054408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).