10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine

C55H35BO — CID 142356781

About 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine

10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine (PubChem CID 142356781) has the molecular formula C55H35BO and a molecular weight of 722.70 g/mol. Its IUPAC name is 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine.

Molecular Properties

• Compound Name: 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine
• PubChem CID: 142356781
• Molecular Formula: C55H35BO
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.28
• IUPAC Name: 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine
• SMILES: c1ccc(B2c3ccccc3Oc3cc(-c4cccc(-c5cccc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)c5)c4)ccc32)cc1
• InChI: InChI=1S/C55H35BO/c1-2-19-41(20-3-1)56-50-29-10-11-30-52(50)57-53-35-39(31-32-51(53)56)37-16-12-15-36(33-37)38-17-13-18-40(34-38)42-24-14-28-49-54(42)45-23-6-9-27-48(45)55(49)46-25-7-4-21-43(46)44-22-5-8-26-47(44)55/h1-35H
• InChIKey: UOKIFNDMRDEPMN-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine?

The IUPAC name of 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine (CID 142356781) is 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine.

What is the SMILES notation for 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine?

The canonical SMILES for 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine is c1ccc(B2c3ccccc3Oc3cc(-c4cccc(-c5cccc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)c5)c4)ccc32)cc1.

What is the InChIKey of 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine?

The InChIKey is UOKIFNDMRDEPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BO/c1-2-19-41(20-3-1)56-50-29-10-11-30-52(50)57-53-35-39(31-32-51(53)56)37-16-12-15-36(33-37)38-17-13-18-40(34-38)42-24-14-28-49-54(42)45-23-6-9-27-48(45)55(49)46-25-7-4-21-43(46)44-22-5-8-26-47(44)55/h1-35H.

What are the key properties of 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine?

10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine has a molecular weight of 722.70 g/mol, XLogP of 11.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[b][1,4]benzoxaborinine is sourced from PubChem (CID 142356781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).