5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine

C56H42B2N2 — CID 174022126

About 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine

5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 174022126) has the molecular formula C56H42B2N2 and a molecular weight of 764.59 g/mol. Its IUPAC name is 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 174022126
• Molecular Formula: C56H42B2N2
• Molecular Weight: 764.59 g/mol
• Exact Mass: 764.35
• IUPAC Name: 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine
• SMILES: CN1c2ccccc2B(c2c(-c3ccccc3)cccc2-c2ccccc2CN2c3ccccc3B(c3ccccc3-c3ccccc3)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C56H42B2N2/c1-59-52-35-16-12-31-48(52)58(49-32-13-17-36-53(49)59)56-45(41-23-6-3-7-24-41)28-20-29-46(56)43-26-9-8-25-42(43)39-60-54-37-18-14-33-50(54)57(51-34-15-19-38-55(51)60)47-30-11-10-27-44(47)40-21-4-2-5-22-40/h2-38H,39H2,1H3
• InChIKey: ZEJLBBUOMAEOTQ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.59
LogP ≤ 5	9.45
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 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine (CID 174022126) is 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine is CN1c2ccccc2B(c2c(-c3ccccc3)cccc2-c2ccccc2CN2c3ccccc3B(c3ccccc3-c3ccccc3)c3ccccc32)c2ccccc21.

What is the InChIKey of 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is ZEJLBBUOMAEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42B2N2/c1-59-52-35-16-12-31-48(52)58(49-32-13-17-36-53(49)59)56-45(41-23-6-3-7-24-41)28-20-29-46(56)43-26-9-8-25-42(43)39-60-54-37-18-14-33-50(54)57(51-34-15-19-38-55(51)60)47-30-11-10-27-44(47)40-21-4-2-5-22-40/h2-38H,39H2,1H3.

What are the key properties of 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine?

5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 764.59 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 174022126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).