10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine

C39H28BNOS — CID 155631157

About 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine

10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine (PubChem CID 155631157) has the molecular formula C39H28BNOS and a molecular weight of 569.54 g/mol. Its IUPAC name is 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine.

Molecular Properties

• Compound Name: 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine
• PubChem CID: 155631157
• Molecular Formula: C39H28BNOS
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.20
• IUPAC Name: 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine
• SMILES: CC1(C)c2ccccc2N(c2cccc3sc4cccc(B5c6ccccc6Oc6ccccc65)c4c23)c2ccccc21
• InChI: InChI=1S/C39H28BNOS/c1-39(2)25-13-3-7-18-30(25)41(31-19-8-4-14-26(31)39)32-20-12-24-36-38(32)37-29(17-11-23-35(37)43-36)40-27-15-5-9-21-33(27)42-34-22-10-6-16-28(34)40/h3-24H,1-2H3
• InChIKey: PLLXMHOGTWZONY-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	8.79
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 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine?

The IUPAC name of 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine (CID 155631157) is 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine.

What is the SMILES notation for 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine?

The canonical SMILES for 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine is CC1(C)c2ccccc2N(c2cccc3sc4cccc(B5c6ccccc6Oc6ccccc65)c4c23)c2ccccc21.

What is the InChIKey of 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine?

The InChIKey is PLLXMHOGTWZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BNOS/c1-39(2)25-13-3-7-18-30(25)41(31-19-8-4-14-26(31)39)32-20-12-24-36-38(32)37-29(17-11-23-35(37)43-36)40-27-15-5-9-21-33(27)42-34-22-10-6-16-28(34)40/h3-24H,1-2H3.

What are the key properties of 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine?

10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine has a molecular weight of 569.54 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine is sourced from PubChem (CID 155631157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).