[2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid

C63H72B2N5O5+ — CID 154026275

About [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid

[2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid (PubChem CID 154026275) has the molecular formula C63H72B2N5O5+ and a molecular weight of 1000.92 g/mol. Its IUPAC name is [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 154026275
• Molecular Formula: C63H72B2N5O5+
• Molecular Weight: 1000.92 g/mol
• Exact Mass: 1000.57
• IUPAC Name: [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid
• SMILES: C=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2ccc(C(C=CC3=[N+](C)c4ccccc4C3(C)C)=CC=C3N(C)c4ccccc4C3(C)C)cc2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O
• InChI: InChI=1S/C63H71B2N5O5/c1-45(2)61(71)66-38-17-39-69(43-51-18-9-13-22-55(51)64(72)73)40-46-26-28-47(29-27-46)41-70(44-52-19-10-14-23-56(52)65(74)75)42-48-30-32-49(33-31-48)50(34-36-59-62(3,4)53-20-11-15-24-57(53)67(59)7)35-37-60-63(5,6)54-21-12-16-25-58(54)68(60)8/h9-16,18-37,72-75H,1,17,38-44H2,2-8H3/p+1
• InChIKey: ODAQNCPAJSDRIX-UHFFFAOYSA-O
• XLogP: 8.29
• TPSA: 122.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.92
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid (CID 154026275) is [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2ccc(C(C=CC3=[N+](C)c4ccccc4C3(C)C)=CC=C3N(C)c4ccccc4C3(C)C)cc2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O.

What is the InChIKey of [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid?

The InChIKey is ODAQNCPAJSDRIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H71B2N5O5/c1-45(2)61(71)66-38-17-39-69(43-51-18-9-13-22-55(51)64(72)73)40-46-26-28-47(29-27-46)41-70(44-52-19-10-14-23-56(52)65(74)75)42-48-30-32-49(33-31-48)50(34-36-59-62(3,4)53-20-11-15-24-57(53)67(59)7)35-37-60-63(5,6)54-21-12-16-25-58(54)68(60)8/h9-16,18-37,72-75H,1,17,38-44H2,2-8H3/p+1.

What are the key properties of [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid?

[2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid has a molecular weight of 1000.92 g/mol, XLogP of 8.29, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 154026275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).