2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide

C96H64B4N4OS — CID 155771901

About 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide

2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide (PubChem CID 155771901) has the molecular formula C96H64B4N4OS and a molecular weight of 1364.91 g/mol. Its IUPAC name is 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide.

Molecular Properties

• Compound Name: 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
• PubChem CID: 155771901
• Molecular Formula: C96H64B4N4OS
• Molecular Weight: 1364.91 g/mol
• Exact Mass: 1364.52
• IUPAC Name: 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
• SMILES: O=S12(c3ccc(N4c5ccccc5B(c5ccccc5)c5ccccc54)cc3-c3cc(N4c5ccccc5B(c5ccccc5)c5ccccc54)ccc31)c1ccc(N3c4ccccc4B(c4ccccc4)c4ccccc43)cc1-c1cc(N3c4ccccc4B(c4ccccc4)c4ccccc43)ccc12
• InChI: InChI=1S/C96H64B4N4OS/c105-106(93-57-53-69(101-85-45-21-13-37-77(85)97(65-29-5-1-6-30-65)78-38-14-22-46-86(78)101)61-73(93)74-62-70(54-58-94(74)106)102-87-47-23-15-39-79(87)98(66-31-7-2-8-32-66)80-40-16-24-48-88(80)102)95-59-55-71(103-89-49-25-17-41-81(89)99(67-33-9-3-10-34-67)82-42-18-26-50-90(82)103)63-75(95)76-64-72(56-60-96(76)106)104-91-51-27-19-43-83(91)100(68-35-11-4-12-36-68)84-44-20-28-52-92(84)104/h1-64H
• InChIKey: NABWBYIOJWERAR-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 30.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.91
LogP ≤ 5	15.20
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 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?

The IUPAC name of 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide (CID 155771901) is 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide.

What is the SMILES notation for 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?

The canonical SMILES for 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide is O=S12(c3ccc(N4c5ccccc5B(c5ccccc5)c5ccccc54)cc3-c3cc(N4c5ccccc5B(c5ccccc5)c5ccccc54)ccc31)c1ccc(N3c4ccccc4B(c4ccccc4)c4ccccc43)cc1-c1cc(N3c4ccccc4B(c4ccccc4)c4ccccc43)ccc12.

What is the InChIKey of 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?

The InChIKey is NABWBYIOJWERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64B4N4OS/c105-106(93-57-53-69(101-85-45-21-13-37-77(85)97(65-29-5-1-6-30-65)78-38-14-22-46-86(78)101)61-73(93)74-62-70(54-58-94(74)106)102-87-47-23-15-39-79(87)98(66-31-7-2-8-32-66)80-40-16-24-48-88(80)102)95-59-55-71(103-89-49-25-17-41-81(89)99(67-33-9-3-10-34-67)82-42-18-26-50-90(82)103)63-75(95)76-64-72(56-60-96(76)106)104-91-51-27-19-43-83(91)100(68-35-11-4-12-36-68)84-44-20-28-52-92(84)104/h1-64H.

What are the key properties of 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide?

2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide has a molecular weight of 1364.91 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide is sourced from PubChem (CID 155771901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).