zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C42H38BN7O2Zn — CID 139118244

About zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139118244) has the molecular formula C42H38BN7O2Zn and a molecular weight of 749.02 g/mol. Its IUPAC name is zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
• PubChem CID: 139118244
• Molecular Formula: C42H38BN7O2Zn
• Molecular Weight: 749.02 g/mol
• Exact Mass: 747.25
• IUPAC Name: zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
• SMILES: Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccn1.[Zn+2].c1ccccc1
• InChI: InChI=1S/C30H28BN6.C6H5NO2.C6H6.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;8-6(9)5-3-1-2-4-7-5;1-2-4-6-5-3-1;/h4-21,31H,1-3H3;1-4H,(H,8,9);1-6H;/q-1;;;+2/p-1
• InChIKey: AITVBBJSBRICPM-UHFFFAOYSA-M
• XLogP: 6.99
• TPSA: 106.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.02
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The IUPAC name of zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139118244) is zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

What is the SMILES notation for zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The canonical SMILES for zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=C([O-])c1ccccn1.[Zn+2].c1ccccc1.

What is the InChIKey of zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

The InChIKey is AITVBBJSBRICPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C6H5NO2.C6H6.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;8-6(9)5-3-1-2-4-7-5;1-2-4-6-5-3-1;/h4-21,31H,1-3H3;1-4H,(H,8,9);1-6H;/q-1;;;+2/p-1.

What are the key properties of zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?

zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 749.02 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139118244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).