zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide

C34H28BN7O2Zn — CID 139134989

IUPACzinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESNc1ccccc1C(=O)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C7H7NO2.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;8-6-4-2-1-3-5(6)7(9)10;/h1-21,28H;1-4H,8H2,(H,9,10);/q-1;;+2/p-1
InChIKeyOHKPGVNUTIUMEA-UHFFFAOYSA-M
MW642.85 g/mol
LogP4.57
Rot. Bonds7

About zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide

zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide (PubChem CID 139134989) has the molecular formula C34H28BN7O2Zn and a molecular weight of 642.85 g/mol. Its IUPAC name is zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide
PubChem CID139134989
Molecular FormulaC34H28BN7O2Zn
Molecular Weight642.85 g/mol
Exact Mass641.17
IUPAC Namezinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESNc1ccccc1C(=O)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C7H7NO2.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;8-6-4-2-1-3-5(6)7(9)10;/h1-21,28H;1-4H,8H2,(H,9,10);/q-1;;+2/p-1
InChIKeyOHKPGVNUTIUMEA-UHFFFAOYSA-M
XLogP4.57
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Iron(3+);3-methyl-5-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;benzoate
CID 139048633
ZINC;tris(3-phenylpyrazol-1-yl)boranuide;benzoate
CID 139054408
Benzoato[hydridotris(3,5-methylphenylpyrazolyl)borato-kappa^3^N,N',N'']zinc(II)
CID 139070326
Dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate
CID 139119627

Frequently Asked Questions

What is the IUPAC name of zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide (CID 139134989) is zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide is Nc1ccccc1C(=O)[O-].[Zn+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide?
The InChIKey is OHKPGVNUTIUMEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22BN6.C7H7NO2.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;8-6-4-2-1-3-5(6)7(9)10;/h1-21,28H;1-4H,8H2,(H,9,10);/q-1;;+2/p-1.
What are the key properties of zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide?
zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide has a molecular weight of 642.85 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-aminobenzoate;tris(3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139134989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).