2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H35BO3 — CID 139257864

About 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 139257864) has the molecular formula C30H35BO3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 139257864
• Molecular Formula: C30H35BO3
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.27
• IUPAC Name: 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCC1(CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C30H35BO3/c1-8-30(9-2)26-18-21(20-10-14-23(32-7)15-11-20)12-16-24(26)25-17-13-22(19-27(25)30)31-33-28(3,4)29(5,6)34-31/h10-19H,8-9H2,1-7H3
• InChIKey: YQMKDBOEEYBUIE-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 139257864) is 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1(CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(OC)cc3)cc21.

What is the InChIKey of 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is YQMKDBOEEYBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BO3/c1-8-30(9-2)26-18-21(20-10-14-23(32-7)15-11-20)12-16-24(26)25-17-13-22(19-27(25)30)31-33-28(3,4)29(5,6)34-31/h10-19H,8-9H2,1-7H3.

What are the key properties of 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 454.42 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 139257864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).