10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine

C48H31BO — CID 142356727

About 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine

10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine (PubChem CID 142356727) has the molecular formula C48H31BO and a molecular weight of 634.59 g/mol. Its IUPAC name is 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine.

Molecular Properties

• Compound Name: 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine
• PubChem CID: 142356727
• Molecular Formula: C48H31BO
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.25
• IUPAC Name: 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine
• SMILES: c1ccc(B2c3ccccc3Oc3cc(-c4cccc(-c5ccc6c7ccc(-c8ccccc8)cc7c7ccccc7c6c5)c4)ccc32)cc1
• InChI: InChI=1S/C48H31BO/c1-3-12-32(13-4-1)35-22-25-41-42-26-23-36(30-44(42)40-19-8-7-18-39(40)43(41)29-35)33-14-11-15-34(28-33)37-24-27-46-48(31-37)50-47-21-10-9-20-45(47)49(46)38-16-5-2-6-17-38/h1-31H
• InChIKey: DNRWPWCXLMALMF-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine?

The IUPAC name of 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine (CID 142356727) is 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine.

What is the SMILES notation for 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine?

The canonical SMILES for 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine is c1ccc(B2c3ccccc3Oc3cc(-c4cccc(-c5ccc6c7ccc(-c8ccccc8)cc7c7ccccc7c6c5)c4)ccc32)cc1.

What is the InChIKey of 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine?

The InChIKey is DNRWPWCXLMALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BO/c1-3-12-32(13-4-1)35-22-25-41-42-26-23-36(30-44(42)40-19-8-7-18-39(40)43(41)29-35)33-14-11-15-34(28-33)37-24-27-46-48(31-37)50-47-21-10-9-20-45(47)49(46)38-16-5-2-6-17-38/h1-31H.

What are the key properties of 10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine?

10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine has a molecular weight of 634.59 g/mol, XLogP of 10.77, 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-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine is sourced from PubChem (CID 142356727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).