4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane

C37H38B2O4 — CID 153294242

About 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane (PubChem CID 153294242) has the molecular formula C37H38B2O4 and a molecular weight of 568.33 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
• PubChem CID: 153294242
• Molecular Formula: C37H38B2O4
• Molecular Weight: 568.33 g/mol
• Exact Mass: 568.30
• IUPAC Name: 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)-c2cc(B4OC(C)(C)C(C)(C)O4)ccc2C32c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C37H38B2O4/c1-33(2)34(3,4)41-38(40-33)23-17-19-31-27(21-23)28-22-24(39-42-35(5,6)36(7,8)43-39)18-20-32(28)37(31)29-15-11-9-13-25(29)26-14-10-12-16-30(26)37/h9-22H,1-8H3
• InChIKey: NMXZZZBTZUBIJQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.33
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane (CID 153294242) is 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2cc(B4OC(C)(C)C(C)(C)O4)ccc2C32c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane?

The InChIKey is NMXZZZBTZUBIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38B2O4/c1-33(2)34(3,4)41-38(40-33)23-17-19-31-27(21-23)28-22-24(39-42-35(5,6)36(7,8)43-39)18-20-32(28)37(31)29-15-11-9-13-25(29)26-14-10-12-16-30(26)37/h9-22H,1-8H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane has a molecular weight of 568.33 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 153294242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).