2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane

C40H28B2O4 — CID 140750878

About 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane

2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane (PubChem CID 140750878) has the molecular formula C40H28B2O4 and a molecular weight of 594.28 g/mol. Its IUPAC name is 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane
• PubChem CID: 140750878
• Molecular Formula: C40H28B2O4
• Molecular Weight: 594.28 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane
• SMILES: c1ccc2c(-c3cc4c(B5OCCO5)cc(-c5cccc6ccccc56)c5ccc6c(B7OCCO7)ccc3c6c45)cccc2c1
• InChI: InChI=1S/C40H28B2O4/c1-3-11-27-25(7-1)9-5-13-29(27)34-23-36-38(42-45-21-22-46-42)24-35(30-14-6-10-26-8-2-4-12-28(26)30)31-15-16-33-37(41-43-19-20-44-41)18-17-32(34)39(33)40(31)36/h1-18,23-24H,19-22H2
• InChIKey: QXWCKQMRRIZSEF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.28
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane?

The IUPAC name of 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane (CID 140750878) is 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane is c1ccc2c(-c3cc4c(B5OCCO5)cc(-c5cccc6ccccc56)c5ccc6c(B7OCCO7)ccc3c6c45)cccc2c1.

What is the InChIKey of 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane?

The InChIKey is QXWCKQMRRIZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28B2O4/c1-3-11-27-25(7-1)9-5-13-29(27)34-23-36-38(42-45-21-22-46-42)24-35(30-14-6-10-26-8-2-4-12-28(26)30)31-15-16-33-37(41-43-19-20-44-41)18-17-32(34)39(33)40(31)36/h1-18,23-24H,19-22H2.

What are the key properties of 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane?

2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane has a molecular weight of 594.28 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140750878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).