2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C41H43BO2S — CID 174092329

About 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174092329) has the molecular formula C41H43BO2S and a molecular weight of 610.67 g/mol. Its IUPAC name is 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 174092329
• Molecular Formula: C41H43BO2S
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.31
• IUPAC Name: 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1CC2CC(C)C3(c4ccccc4-c4c(-c5cccc6c5sc5c(B7OC(C)(C)C(C)(C)O7)cccc56)cccc43)C(C1)C2
• InChI: InChI=1S/C41H43BO2S/c1-24-20-26-22-25(2)41(27(21-24)23-26)33-17-8-7-12-32(33)36-28(13-10-18-34(36)41)29-14-9-15-30-31-16-11-19-35(38(31)45-37(29)30)42-43-39(3,4)40(5,6)44-42/h7-19,24-27H,20-23H2,1-6H3
• InChIKey: LADFSGIXLHEMDE-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	10.38
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-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174092329) is 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CC2CC(C)C3(c4ccccc4-c4c(-c5cccc6c5sc5c(B7OC(C)(C)C(C)(C)O7)cccc56)cccc43)C(C1)C2.

What is the InChIKey of 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is LADFSGIXLHEMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43BO2S/c1-24-20-26-22-25(2)41(27(21-24)23-26)33-17-8-7-12-32(33)36-28(13-10-18-34(36)41)29-14-9-15-30-31-16-11-19-35(38(31)45-37(29)30)42-43-39(3,4)40(5,6)44-42/h7-19,24-27H,20-23H2,1-6H3.

What are the key properties of 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 610.67 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174092329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).