2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole

C25H22BNO3S — CID 171411458

About 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole

2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole (PubChem CID 171411458) has the molecular formula C25H22BNO3S and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
• PubChem CID: 171411458
• Molecular Formula: C25H22BNO3S
• Molecular Weight: 427.33 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
• SMILES: CC1(C)OB(c2ccc3c(c2)sc2ccc4nc(-c5ccccc5)oc4c23)OC1(C)C
• InChI: InChI=1S/C25H22BNO3S/c1-24(2)25(3,4)30-26(29-24)16-10-11-17-20(14-16)31-19-13-12-18-22(21(17)19)28-23(27-18)15-8-6-5-7-9-15/h5-14H,1-4H3
• InChIKey: ADNCKBMCDLTTQY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.33
LogP ≤ 5	6.16
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 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole (CID 171411458) is 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole is CC1(C)OB(c2ccc3c(c2)sc2ccc4nc(-c5ccccc5)oc4c23)OC1(C)C.

What is the InChIKey of 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole?

The InChIKey is ADNCKBMCDLTTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BNO3S/c1-24(2)25(3,4)30-26(29-24)16-10-11-17-20(14-16)31-19-13-12-18-22(21(17)19)28-23(27-18)15-8-6-5-7-9-15/h5-14H,1-4H3.

What are the key properties of 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole?

2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole has a molecular weight of 427.33 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 171411458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).