[2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid

C56H60B2N3O6+ — CID 153489384

About [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid

[2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid (PubChem CID 153489384) has the molecular formula C56H60B2N3O6+ and a molecular weight of 892.74 g/mol. Its IUPAC name is [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid
• PubChem CID: 153489384
• Molecular Formula: C56H60B2N3O6+
• Molecular Weight: 892.74 g/mol
• Exact Mass: 892.47
• IUPAC Name: [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid
• SMILES: C=C(C)C(=O)NCCc1ccc(OC2=C(C=CC3=[N+](Cc4ccccc4B(O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(Cc3ccccc3B(O)O)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C56H59B2N3O6/c1-38(2)54(62)59-35-34-39-26-30-44(31-27-39)67-53-40(28-32-51-55(3,4)45-20-9-13-24-49(45)60(51)36-42-16-7-11-22-47(42)57(63)64)18-15-19-41(53)29-33-52-56(5,6)46-21-10-14-25-50(46)61(52)37-43-17-8-12-23-48(43)58(65)66/h7-14,16-17,20-33,63-66H,1,15,18-19,34-37H2,2-6H3/p+1
• InChIKey: POVIMYPPHMUGBC-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 125.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid (CID 153489384) is [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCc1ccc(OC2=C(C=CC3=[N+](Cc4ccccc4B(O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(Cc3ccccc3B(O)O)c3ccccc3C2(C)C)cc1.

What is the InChIKey of [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid?

The InChIKey is POVIMYPPHMUGBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H59B2N3O6/c1-38(2)54(62)59-35-34-39-26-30-44(31-27-39)67-53-40(28-32-51-55(3,4)45-20-9-13-24-49(45)60(51)36-42-16-7-11-22-47(42)57(63)64)18-15-19-41(53)29-33-52-56(5,6)46-21-10-14-25-50(46)61(52)37-43-17-8-12-23-48(43)58(65)66/h7-14,16-17,20-33,63-66H,1,15,18-19,34-37H2,2-6H3/p+1.

What are the key properties of [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid?

[2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid has a molecular weight of 892.74 g/mol, XLogP of 7.74, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-[3-[2-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 153489384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).