4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane

C41H40B2O4 — CID 140768909

About 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane (PubChem CID 140768909) has the molecular formula C41H40B2O4 and a molecular weight of 618.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane
• PubChem CID: 140768909
• Molecular Formula: C41H40B2O4
• Molecular Weight: 618.39 g/mol
• Exact Mass: 618.31
• IUPAC Name: 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc23)OC1(C)C
• InChI: InChI=1S/C41H40B2O4/c1-37(2)38(3,4)45-42(44-37)26-18-21-28-25(23-26)17-20-32-31-22-19-27(43-46-39(5,6)40(7,8)47-43)24-35(31)41(36(28)32)33-15-11-9-13-29(33)30-14-10-12-16-34(30)41/h9-24H,1-8H3
• InChIKey: XIJXKPYOKPPNKQ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.39
LogP ≤ 5	7.78
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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane (CID 140768909) is 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc23)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane?

The InChIKey is XIJXKPYOKPPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40B2O4/c1-37(2)38(3,4)45-42(44-37)26-18-21-28-25(23-26)17-20-32-31-22-19-27(43-46-39(5,6)40(7,8)47-43)24-35(31)41(36(28)32)33-15-11-9-13-29(33)30-14-10-12-16-34(30)41/h9-24H,1-8H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane has a molecular weight of 618.39 g/mol, XLogP of 7.78, 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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140768909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).