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

C44H42B2N9O2Sc — CID 139173401

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

benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate (PubChem CID 139173401) has the molecular formula C44H42B2N9O2Sc and a molecular weight of 795.46 g/mol. Its IUPAC name is benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate.

Molecular Properties

• Compound Name: benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate
• PubChem CID: 139173401
• Molecular Formula: C44H42B2N9O2Sc
• Molecular Weight: 795.46 g/mol
• Exact Mass: 795.32
• IUPAC Name: benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate
• SMILES: Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.O=C[O-].[Sc+3].c1ccccc1.c1ccccc1
• InChI: InChI=1S/C31H29B2N9.2C6H6.CH2O2.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;2*1-2-4-6-5-3-1;2-1-3;/h3-25H,1-2H3;2*1-6H;1H,(H,2,3);/q-2;;;;+3/p-1
• InChIKey: SUHFSTGDRNBEAO-UHFFFAOYSA-M
• XLogP: 3.53
• TPSA: 124.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate (CID 139173401) is benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate.

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

The canonical SMILES for benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate is Cc1ccc([B-](c2cccc([B-](c3ccc(C)cc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.O=C[O-].[Sc+3].c1ccccc1.c1ccccc1.

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

The InChIKey is SUHFSTGDRNBEAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29B2N9.2C6H6.CH2O2.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;2*1-2-4-6-5-3-1;2-1-3;/h3-25H,1-2H3;2*1-6H;1H,(H,2,3);/q-2;;;;+3/p-1.

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

benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate has a molecular weight of 795.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide;scandium(3+);formate is sourced from PubChem (CID 139173401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).