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

C37H32BNO2 — CID 164819294

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

4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine (PubChem CID 164819294) has the molecular formula C37H32BNO2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine.

Molecular Properties

• Compound Name: 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
• PubChem CID: 164819294
• Molecular Formula: C37H32BNO2
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.25
• IUPAC Name: 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)c3)c2)OC1(C)C
• InChI: InChI=1S/C37H32BNO2/c1-36(2)37(3,4)41-38(40-36)29-14-10-12-27(24-29)26-11-9-13-28(23-26)35-32-17-7-5-15-30(32)34(25-19-21-39-22-20-25)31-16-6-8-18-33(31)35/h5-24H,1-4H3
• InChIKey: QTEUFMUEAAJYTR-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 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine?

The IUPAC name of 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine (CID 164819294) is 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine.

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

The canonical SMILES for 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine is CC1(C)OB(c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)c3)c2)OC1(C)C.

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

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

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

4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-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 4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine is sourced from PubChem (CID 164819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).