10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine

C42H32BNO — CID 163451787

About 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine

10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine (PubChem CID 163451787) has the molecular formula C42H32BNO and a molecular weight of 577.54 g/mol. Its IUPAC name is 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine
• PubChem CID: 163451787
• Molecular Formula: C42H32BNO
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.26
• IUPAC Name: 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine
• SMILES: C/C=C\c1c(C)oc2c(N3c4ccccc4B(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cccc12
• InChI: InChI=1S/C42H32BNO/c1-3-16-32-29(2)45-42-35(32)23-15-28-40(42)44-38-26-12-10-24-36(38)43(37-25-11-13-27-39(37)44)41-33(30-17-6-4-7-18-30)21-14-22-34(41)31-19-8-5-9-20-31/h3-28H,1-2H3/b16-3-
• InChIKey: BHFLSLLVRDEAJQ-XFQLMFQHSA-N
• XLogP: 9.41
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	9.41
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)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine (CID 163451787) is 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine is C/C=C\c1c(C)oc2c(N3c4ccccc4B(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cccc12.

What is the InChIKey of 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine?

The InChIKey is BHFLSLLVRDEAJQ-XFQLMFQHSA-N. The full InChI is InChI=1S/C42H32BNO/c1-3-16-32-29(2)45-42-35(32)23-15-28-40(42)44-38-26-12-10-24-36(38)43(37-25-11-13-27-39(37)44)41-33(30-17-6-4-7-18-30)21-14-22-34(41)31-19-8-5-9-20-31/h3-28H,1-2H3/b16-3-.

What are the key properties of 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine?

10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine has a molecular weight of 577.54 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 163451787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).