2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane

C38H58B2O2 — CID 143047765

About 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane

2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane (PubChem CID 143047765) has the molecular formula C38H58B2O2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane.

Molecular Properties

• Compound Name: 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane
• PubChem CID: 143047765
• Molecular Formula: C38H58B2O2
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.46
• IUPAC Name: 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane
• SMILES: CCCCCCC1(CCCCCC)c2cc(B3CC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C3(C)C)cc21
• InChI: InChI=1S/C38H58B2O2/c1-11-13-15-17-23-38(24-18-16-14-12-2)32-25-28(39-27-34(3,4)36(7,8)41-39)19-21-30(32)31-22-20-29(26-33(31)38)40-35(5,6)37(9,10)42-40/h19-22,25-26H,11-18,23-24,27H2,1-10H3
• InChIKey: WHYPLVPULQVFTM-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane?

The IUPAC name of 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane (CID 143047765) is 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane.

What is the SMILES notation for 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane?

The canonical SMILES for 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane is CCCCCCC1(CCCCCC)c2cc(B3CC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C3(C)C)cc21.

What is the InChIKey of 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane?

The InChIKey is WHYPLVPULQVFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58B2O2/c1-11-13-15-17-23-38(24-18-16-14-12-2)32-25-28(39-27-34(3,4)36(7,8)41-39)19-21-30(32)31-22-20-29(26-33(31)38)40-35(5,6)37(9,10)42-40/h19-22,25-26H,11-18,23-24,27H2,1-10H3.

What are the key properties of 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane?

2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane has a molecular weight of 568.50 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane is sourced from PubChem (CID 143047765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).