3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide

C30H25BO5S — CID 169131800

About 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide

3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 169131800) has the molecular formula C30H25BO5S and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
• PubChem CID: 169131800
• Molecular Formula: C30H25BO5S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.15
• IUPAC Name: 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
• SMILES: CC1(C)OB(c2cccc3oc4ccc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)cc4c23)OC1(C)C
• InChI: InChI=1S/C30H25BO5S/c1-29(2)30(3,4)36-31(35-29)23-9-7-10-25-28(23)22-16-18(13-15-24(22)34-25)19-12-14-21-20-8-5-6-11-26(20)37(32,33)27(21)17-19/h5-17H,1-4H3
• InChIKey: ZZQDDBACFFGOQU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide?

The IUPAC name of 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide (CID 169131800) is 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide?

The canonical SMILES for 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide is CC1(C)OB(c2cccc3oc4ccc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)cc4c23)OC1(C)C.

What is the InChIKey of 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide?

The InChIKey is ZZQDDBACFFGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BO5S/c1-29(2)30(3,4)36-31(35-29)23-9-7-10-25-28(23)22-16-18(13-15-24(22)34-25)19-12-14-21-20-8-5-6-11-26(20)37(32,33)27(21)17-19/h5-17H,1-4H3.

What are the key properties of 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide?

3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 508.40 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 169131800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).