10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine

C48H33BS — CID 153293373

About 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine

10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine (PubChem CID 153293373) has the molecular formula C48H33BS and a molecular weight of 652.67 g/mol. Its IUPAC name is 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine.

Molecular Properties

• Compound Name: 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
• PubChem CID: 153293373
• Molecular Formula: C48H33BS
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.24
• IUPAC Name: 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
• SMILES: c1ccc(B2c3ccccc3Sc3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)ccc32)cc1
• InChI: InChI=1S/C48H33BS/c1-3-13-34(14-4-1)35-15-9-16-36(29-35)37-17-10-18-38(30-37)39-19-11-20-40(31-39)41-21-12-22-42(32-41)43-27-28-46-48(33-43)50-47-26-8-7-25-45(47)49(46)44-23-5-2-6-24-44/h1-33H
• InChIKey: ISPAUVQLSOZRFQ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	11.00
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-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?

The IUPAC name of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine (CID 153293373) is 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine.

What is the SMILES notation for 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?

The canonical SMILES for 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine is c1ccc(B2c3ccccc3Sc3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)ccc32)cc1.

What is the InChIKey of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?

The InChIKey is ISPAUVQLSOZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BS/c1-3-13-34(14-4-1)35-15-9-16-36(29-35)37-17-10-18-38(30-37)39-19-11-20-40(31-39)41-21-12-22-42(32-41)43-27-28-46-48(33-43)50-47-26-8-7-25-45(47)49(46)44-23-5-2-6-24-44/h1-33H.

What are the key properties of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?

10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine has a molecular weight of 652.67 g/mol, XLogP of 11.00, 6 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-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine is sourced from PubChem (CID 153293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).