10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine

C48H35BN2 — CID 58511403

About 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine

10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine (PubChem CID 58511403) has the molecular formula C48H35BN2 and a molecular weight of 650.63 g/mol. Its IUPAC name is 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine.

Molecular Properties

• Compound Name: 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
• PubChem CID: 58511403
• Molecular Formula: C48H35BN2
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.29
• IUPAC Name: 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
• InChI: InChI=1S/C48H35BN2/c1-6-19-36(20-7-1)42-29-18-30-43(37-21-8-2-9-22-37)48(42)49-44-31-16-17-32-46(44)51(40-27-14-5-15-28-40)47-34-33-41(35-45(47)49)50(38-23-10-3-11-24-38)39-25-12-4-13-26-39/h1-35H
• InChIKey: AYTSUBZPDFFCNQ-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine?

The IUPAC name of 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine (CID 58511403) is 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine.

What is the SMILES notation for 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine?

The canonical SMILES for 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1.

What is the InChIKey of 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine?

The InChIKey is AYTSUBZPDFFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2/c1-6-19-36(20-7-1)42-29-18-30-43(37-21-8-2-9-22-37)48(42)49-44-31-16-17-32-46(44)51(40-27-14-5-15-28-40)47-34-33-41(35-45(47)49)50(38-23-10-3-11-24-38)39-25-12-4-13-26-39/h1-35H.

What are the key properties of 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine?

10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine has a molecular weight of 650.63 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine is sourced from PubChem (CID 58511403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).