2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine

C29H26BNO2 — CID 162519708

About 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine

2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine (PubChem CID 162519708) has the molecular formula C29H26BNO2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine.

Molecular Properties

• Compound Name: 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
• PubChem CID: 162519708
• Molecular Formula: C29H26BNO2
• Molecular Weight: 431.34 g/mol
• Exact Mass: 431.21
• IUPAC Name: 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
• SMILES: CC1(C)OB(c2cc3c4ccccc4c(-c4ccccn4)cc3c3ccccc23)OC1(C)C
• InChI: InChI=1S/C29H26BNO2/c1-28(2)29(3,4)33-30(32-28)26-18-24-19-11-5-6-12-20(19)25(27-15-9-10-16-31-27)17-23(24)21-13-7-8-14-22(21)26/h5-18H,1-4H3
• InChIKey: XEBXUPAPBFYHLF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.34
LogP ≤ 5	6.51
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?

The IUPAC name of 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine (CID 162519708) is 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine.

What is the SMILES notation for 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?

The canonical SMILES for 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine is CC1(C)OB(c2cc3c4ccccc4c(-c4ccccn4)cc3c3ccccc23)OC1(C)C.

What is the InChIKey of 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?

The InChIKey is XEBXUPAPBFYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BNO2/c1-28(2)29(3,4)33-30(32-28)26-18-24-19-11-5-6-12-20(19)25(27-15-9-10-16-31-27)17-23(24)21-13-7-8-14-22(21)26/h5-18H,1-4H3.

What are the key properties of 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine?

2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine has a molecular weight of 431.34 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine is sourced from PubChem (CID 162519708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).