2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile

C47H38N4O2S — CID 70030022

About 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile

2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile (PubChem CID 70030022) has the molecular formula C47H38N4O2S and a molecular weight of 722.91 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile
• PubChem CID: 70030022
• Molecular Formula: C47H38N4O2S
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.27
• IUPAC Name: 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile
• SMILES: N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C(Cc1ccccc1)CC2=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C47H38N4O2S/c48-32-37-26-27-46-38(31-44(29-36-16-6-1-7-17-36)51(33-39(46)28-37)54(52,53)45-24-14-5-15-25-45)30-43-34-50(35-49-43)47(40-18-8-2-9-19-40,41-20-10-3-11-21-41)42-22-12-4-13-23-42/h1-28,30,34-35,44H,29,31,33H2
• InChIKey: OMSZFVINUGAIOP-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile?

The IUPAC name of 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile (CID 70030022) is 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile.

What is the SMILES notation for 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile?

The canonical SMILES for 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C(Cc1ccccc1)CC2=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile?

The InChIKey is OMSZFVINUGAIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4O2S/c48-32-37-26-27-46-38(31-44(29-36-16-6-1-7-17-36)51(33-39(46)28-37)54(52,53)45-24-14-5-15-25-45)30-43-34-50(35-49-43)47(40-18-8-2-9-19-40,41-20-10-3-11-21-41)42-22-12-4-13-23-42/h1-28,30,34-35,44H,29,31,33H2.

What are the key properties of 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile?

2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile has a molecular weight of 722.91 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-3-benzyl-5-[(1-tritylimidazol-4-yl)methylidene]-3,4-dihydro-1H-2-benzazepine-8-carbonitrile is sourced from PubChem (CID 70030022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).