N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline

C52H43BN2O — CID 174063621

About N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline

N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline (PubChem CID 174063621) has the molecular formula C52H43BN2O and a molecular weight of 722.74 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline
• PubChem CID: 174063621
• Molecular Formula: C52H43BN2O
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.35
• IUPAC Name: N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline
• SMILES: Cc1cc(N(C2=CCCCC2)c2ccccc2)ccc1B1c2oc3ccccc3c2N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cccc(C)c21
• InChI: InChI=1S/C52H43BN2O/c1-36-18-17-28-48-50(36)53(47-31-30-44(32-37(47)2)54(42-23-11-5-12-24-42)43-25-13-6-14-26-43)52-51(46-27-15-16-29-49(46)56-52)55(48)45-34-40(38-19-7-3-8-20-38)33-41(35-45)39-21-9-4-10-22-39/h3-5,7-12,15-25,27-35H,6,13-14,26H2,1-2H3
• InChIKey: WXGRWDPIKMWWIO-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline?

The IUPAC name of N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline (CID 174063621) is N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline.

What is the SMILES notation for N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline?

The canonical SMILES for N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline is Cc1cc(N(C2=CCCCC2)c2ccccc2)ccc1B1c2oc3ccccc3c2N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cccc(C)c21.

What is the InChIKey of N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline?

The InChIKey is WXGRWDPIKMWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN2O/c1-36-18-17-28-48-50(36)53(47-31-30-44(32-37(47)2)54(42-23-11-5-12-24-42)43-25-13-6-14-26-43)52-51(46-27-15-16-29-49(46)56-52)55(48)45-34-40(38-19-7-3-8-20-38)33-41(35-45)39-21-9-4-10-22-39/h3-5,7-12,15-25,27-35H,6,13-14,26H2,1-2H3.

What are the key properties of N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline?

N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline has a molecular weight of 722.74 g/mol, XLogP of 12.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexen-1-yl)-4-[11-(3,5-diphenylphenyl)-7-methyl-[1]benzofuro[3,2-b][1,4]benzazaborinin-6-yl]-3-methyl-N-phenylaniline is sourced from PubChem (CID 174063621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).