2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H54B2O6 — CID 58789473

About 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58789473) has the molecular formula C34H54B2O6 and a molecular weight of 580.42 g/mol. Its IUPAC name is 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 58789473
• Molecular Formula: C34H54B2O6
• Molecular Weight: 580.42 g/mol
• Exact Mass: 580.41
• IUPAC Name: 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCOc1c(B2OC(C)(C)C(C)(C)O2)ccc2c(OCCCCCC)c(B3OC(C)(C)C(C)(C)O3)ccc12
• InChI: InChI=1S/C34H54B2O6/c1-11-13-15-17-23-37-29-25-19-22-28(36-41-33(7,8)34(9,10)42-36)30(38-24-18-16-14-12-2)26(25)20-21-27(29)35-39-31(3,4)32(5,6)40-35/h19-22H,11-18,23-24H2,1-10H3
• InChIKey: IPFNESWJWDUIPO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58789473) is 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCOc1c(B2OC(C)(C)C(C)(C)O2)ccc2c(OCCCCCC)c(B3OC(C)(C)C(C)(C)O3)ccc12.

What is the InChIKey of 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IPFNESWJWDUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54B2O6/c1-11-13-15-17-23-37-29-25-19-22-28(36-41-33(7,8)34(9,10)42-36)30(38-24-18-16-14-12-2)26(25)20-21-27(29)35-39-31(3,4)32(5,6)40-35/h19-22H,11-18,23-24H2,1-10H3.

What are the key properties of 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 580.42 g/mol, XLogP of 7.36, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58789473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).