2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C37H32BNO2 — CID 142353452

About 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353452) has the molecular formula C37H32BNO2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 142353452
• Molecular Formula: C37H32BNO2
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)nc2)OC1(C)C
• InChI: InChI=1S/C37H32BNO2/c1-36(2)37(3,4)41-38(40-36)28-22-23-33(39-24-28)35-31-16-10-8-14-29(31)34(30-15-9-11-17-32(30)35)27-20-18-26(19-21-27)25-12-6-5-7-13-25/h5-24H,1-4H3
• InChIKey: QPUKUVQCLFHSRH-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353452) is 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)nc2)OC1(C)C.

What is the InChIKey of 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is QPUKUVQCLFHSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BNO2/c1-36(2)37(3,4)41-38(40-36)28-22-23-33(39-24-28)35-31-16-10-8-14-29(31)34(30-15-9-11-17-32(30)35)27-20-18-26(19-21-27)25-12-6-5-7-13-25/h5-24H,1-4H3.

What are the key properties of 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 533.48 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).