(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate

C33H32B2N9O2Sc — CID 139173399

About (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate

(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate (PubChem CID 139173399) has the molecular formula C33H32B2N9O2Sc and a molecular weight of 653.26 g/mol. Its IUPAC name is (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate.

Molecular Properties

• Compound Name: (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate
• PubChem CID: 139173399
• Molecular Formula: C33H32B2N9O2Sc
• Molecular Weight: 653.26 g/mol
• Exact Mass: 653.24
• IUPAC Name: (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate
• SMILES: CC(=O)[O-].Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.[Sc+3]
• InChI: InChI=1S/C31H29B2N9.C2H4O2.Sc/c1-26-10-14-28(15-11-26)32(39-22-4-18-34-39,40-23-5-19-35-40)30-8-3-9-31(38-30)33(41-24-6-20-36-41,42-25-7-21-37-42)29-16-12-27(2)13-17-29;1-2(3)4;/h3-25H,1-2H3;1H3,(H,3,4);/q-2;;+3/p-1
• InChIKey: DGBBFSYEQFTPFL-UHFFFAOYSA-M
• XLogP: 0.54
• TPSA: 124.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.26
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate?

The IUPAC name of (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate (CID 139173399) is (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate.

What is the SMILES notation for (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate?

The canonical SMILES for (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate is CC(=O)[O-].Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.[Sc+3].

What is the InChIKey of (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate?

The InChIKey is DGBBFSYEQFTPFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29B2N9.C2H4O2.Sc/c1-26-10-14-28(15-11-26)32(39-22-4-18-34-39,40-23-5-19-35-40)30-8-3-9-31(38-30)33(41-24-6-20-36-41,42-25-7-21-37-42)29-16-12-27(2)13-17-29;1-2(3)4;/h3-25H,1-2H3;1H3,(H,3,4);/q-2;;+3/p-1.

What are the key properties of (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate?

(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate has a molecular weight of 653.26 g/mol, XLogP of 0.54, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);acetate is sourced from PubChem (CID 139173399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).