4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane

C39H42B2O4 — CID 58174900

About 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane (PubChem CID 58174900) has the molecular formula C39H42B2O4 and a molecular weight of 596.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
• PubChem CID: 58174900
• Molecular Formula: C39H42B2O4
• Molecular Weight: 596.39 g/mol
• Exact Mass: 596.33
• IUPAC Name: 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2)OC1(C)C
• InChI: InChI=1S/C39H42B2O4/c1-35(2)36(3,4)43-40(42-35)29-16-13-25(14-17-29)26-15-19-31-32-20-18-30(41-44-37(5,6)38(7,8)45-41)22-34(32)39(33(31)21-26)23-27-11-9-10-12-28(27)24-39/h9-22H,23-24H2,1-8H3
• InChIKey: NQDKQDYDCAAHFB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.39
LogP ≤ 5	7.02
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-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane (CID 58174900) is 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane?

The InChIKey is NQDKQDYDCAAHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42B2O4/c1-35(2)36(3,4)43-40(42-35)29-16-13-25(14-17-29)26-15-19-31-32-20-18-30(41-44-37(5,6)38(7,8)45-41)22-34(32)39(33(31)21-26)23-27-11-9-10-12-28(27)24-39/h9-22H,23-24H2,1-8H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane has a molecular weight of 596.39 g/mol, XLogP of 7.02, 3 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-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58174900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).