1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine

C54H40BN3O — CID 155654347

About 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine

1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine (PubChem CID 155654347) has the molecular formula C54H40BN3O and a molecular weight of 757.75 g/mol. Its IUPAC name is 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine
• PubChem CID: 155654347
• Molecular Formula: C54H40BN3O
• Molecular Weight: 757.75 g/mol
• Exact Mass: 757.33
• IUPAC Name: 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine
• SMILES: c1ccc(B2c3ccccc3Oc3cc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)ccc32)cc1
• InChI: InChI=1S/C54H40BN3O/c1-7-21-41(22-8-1)55-51-33-19-20-34-53(51)59-54-40-47(35-36-52(54)55)58(46-31-17-6-18-32-46)50-38-48(56(42-23-9-2-10-24-42)43-25-11-3-12-26-43)37-49(39-50)57(44-27-13-4-14-28-44)45-29-15-5-16-30-45/h1-40H
• InChIKey: YMGHVMBDTOQKHI-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.75
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine?

The IUPAC name of 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine (CID 155654347) is 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine.

What is the SMILES notation for 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine?

The canonical SMILES for 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine is c1ccc(B2c3ccccc3Oc3cc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)ccc32)cc1.

What is the InChIKey of 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine?

The InChIKey is YMGHVMBDTOQKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN3O/c1-7-21-41(22-8-1)55-51-33-19-20-34-53(51)59-54-40-47(35-36-52(54)55)58(46-31-17-6-18-32-46)50-38-48(56(42-23-9-2-10-24-42)43-25-11-3-12-26-43)37-49(39-50)57(44-27-13-4-14-28-44)45-29-15-5-16-30-45/h1-40H.

What are the key properties of 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine?

1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine has a molecular weight of 757.75 g/mol, XLogP of 12.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine is sourced from PubChem (CID 155654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).