3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C67H80B2N5O11S2+ — CID 140882149

About 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 140882149) has the molecular formula C67H80B2N5O11S2+ and a molecular weight of 1217.16 g/mol. Its IUPAC name is 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 140882149
• Molecular Formula: C67H80B2N5O11S2+
• Molecular Weight: 1217.16 g/mol
• Exact Mass: 1216.55
• IUPAC Name: 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)NCCCN(Cc1ccc(NC(Cc2ccc(C(C=CC3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=CC=C3N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)cc2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O
• InChI: InChI=1S/C67H79B2N5O11S2/c1-48(2)65(75)70-38-15-39-72(47-54-19-8-12-23-60(54)69(78)79)46-50-28-34-55(35-29-50)71-56(45-53-18-7-11-22-59(53)68(76)77)44-49-26-30-51(31-27-49)52(32-36-63-66(3,4)57-20-9-13-24-61(57)73(63)40-16-42-86(80,81)82)33-37-64-67(5,6)58-21-10-14-25-62(58)74(64)41-17-43-87(83,84)85/h7-14,18-37,56,71,76-79H,1,15-17,38-47H2,2-6H3,(H2-,70,75,80,81,82,83,84,85)/p+1
• InChIKey: ZHPHKNQRHKGXAD-UHFFFAOYSA-O
• XLogP: 7.65
• TPSA: 240.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.16
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 140882149) is 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is C=C(C)C(=O)NCCCN(Cc1ccc(NC(Cc2ccc(C(C=CC3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=CC=C3N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)cc2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O.

What is the InChIKey of 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is ZHPHKNQRHKGXAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H79B2N5O11S2/c1-48(2)65(75)70-38-15-39-72(47-54-19-8-12-23-60(54)69(78)79)46-50-28-34-55(35-29-50)71-56(45-53-18-7-11-22-59(53)68(76)77)44-49-26-30-51(31-27-49)52(32-36-63-66(3,4)57-20-9-13-24-61(57)73(63)40-16-42-86(80,81)82)33-37-64-67(5,6)58-21-10-14-25-62(58)74(64)41-17-43-87(83,84)85/h7-14,18-37,56,71,76-79H,1,15-17,38-47H2,2-6H3,(H2-,70,75,80,81,82,83,84,85)/p+1.

What are the key properties of 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 1217.16 g/mol, XLogP of 7.65, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-[3-(2-boronophenyl)-2-[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anilino]propyl]phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 140882149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).