1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)

C44H52BIN8O2 — CID 157191205

About 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)

1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole) (PubChem CID 157191205) has the molecular formula C44H52BIN8O2 and a molecular weight of 862.67 g/mol. Its IUPAC name is 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole).

Molecular Properties

• Compound Name: 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)
• PubChem CID: 157191205
• Molecular Formula: C44H52BIN8O2
• Molecular Weight: 862.67 g/mol
• Exact Mass: 862.34
• IUPAC Name: 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)
• SMILES: Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(B(O)O)cc1.Cc1ccc(I)cc1.Cc1ccn[nH]1.Cc1ccn[nH]1
• InChI: InChI=1S/2C11H12N2.C7H9BO2.C7H7I.2C4H6N2/c2*1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6;2*1-4-2-3-5-6-4/h2*3-8H,1-2H3;2-5,9-10H,1H3;2-5H,1H3;2*2-3H,1H3,(H,5,6)
• InChIKey: APSHQHAGFXRXFK-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 133.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.67
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)?

The IUPAC name of 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole) (CID 157191205) is 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole).

What is the SMILES notation for 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)?

The canonical SMILES for 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole) is Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.Cc1ccc(B(O)O)cc1.Cc1ccc(I)cc1.Cc1ccn[nH]1.Cc1ccn[nH]1.

What is the InChIKey of 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)?

The InChIKey is APSHQHAGFXRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N2.C7H9BO2.C7H7I.2C4H6N2/c2*1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6;2*1-4-2-3-5-6-4/h2*3-8H,1-2H3;2-5,9-10H,1H3;2-5H,1H3;2*2-3H,1H3,(H,5,6).

What are the key properties of 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole)?

1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole) has a molecular weight of 862.67 g/mol, XLogP of 8.69, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-iodo-4-methylbenzene;bis(3-methyl-1-(4-methylphenyl)pyrazole);(4-methylphenyl)boronic acid;bis(5-methyl-1H-pyrazole) is sourced from PubChem (CID 157191205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).