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

C62H58B4N18OSc2 — CID 139173403

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

bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)) (PubChem CID 139173403) has the molecular formula C62H58B4N18OSc2 and a molecular weight of 1204.43 g/mol. Its IUPAC name is bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)).

Molecular Properties

• Compound Name: bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+))
• PubChem CID: 139173403
• Molecular Formula: C62H58B4N18OSc2
• Molecular Weight: 1204.43 g/mol
• Exact Mass: 1204.45
• IUPAC Name: bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+))
• SMILES: Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.[O-2].[Sc+3].[Sc+3]
• InChI: InChI=1S/2C31H29B2N9.O.2Sc/c2*1-26-10-14-28(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;;;/h2*3-25H,1-2H3;;;/q3*-2;2*+3
• InChIKey: QYZSLJUASBCUDE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 196.84 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.43
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)) (CID 139173403) is bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)).

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

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

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

The InChIKey is QYZSLJUASBCUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H29B2N9.O.2Sc/c2*1-26-10-14-28(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;;;/h2*3-25H,1-2H3;;;/q3*-2;2*+3.

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

bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)) has a molecular weight of 1204.43 g/mol, XLogP of 3.46, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide);oxygen(2-);bis(scandium(3+)) is sourced from PubChem (CID 139173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).