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

C40H37BN8Zn — CID 139130447

IUPACzinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)n[n-]1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C10H9N2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;/h4-21,31H,1-3H3;2-7H,1H3;/q2*-1;+2
InChIKeyQKBKHQOTCNRRPA-UHFFFAOYSA-N
MW705.99 g/mol
LogP7.88
Rot. Bonds7

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

zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139130447) has the molecular formula C40H37BN8Zn and a molecular weight of 705.99 g/mol. Its IUPAC name is zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namezinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139130447
Molecular FormulaC40H37BN8Zn
Molecular Weight705.99 g/mol
Exact Mass704.25
IUPAC Namezinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)n[n-]1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2]
InChIInChI=1S/C30H28BN6.C10H9N2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;/h4-21,31H,1-3H3;2-7H,1H3;/q2*-1;+2
InChIKeyQKBKHQOTCNRRPA-UHFFFAOYSA-N
XLogP7.88
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.99
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide 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;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139130447) is zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)n[n-]1.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Zn+2].
What is the InChIKey of zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is QKBKHQOTCNRRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BN6.C10H9N2.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;1-8-7-10(12-11-8)9-5-3-2-4-6-9;/h4-21,31H,1-3H3;2-7H,1H3;/q2*-1;+2.
What are the key properties of zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 705.99 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5-methyl-3-phenylpyrazol-1-ide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139130447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).