[2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid

C46H54B2N2O10 — CID 10234437

About [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid

[2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid (PubChem CID 10234437) has the molecular formula C46H54B2N2O10 and a molecular weight of 816.57 g/mol. Its IUPAC name is [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 10234437
• Molecular Formula: C46H54B2N2O10
• Molecular Weight: 816.57 g/mol
• Exact Mass: 816.40
• IUPAC Name: [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid
• SMILES: C=C(C)C(=O)OCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCOC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccccc12
• InChI: InChI=1S/C46H54B2N2O10/c1-33(2)45(51)59-27-25-57-23-21-49(29-35-13-5-11-19-43(35)47(53)54)31-41-37-15-7-9-17-39(37)42(40-18-10-8-16-38(40)41)32-50(22-24-58-26-28-60-46(52)34(3)4)30-36-14-6-12-20-44(36)48(55)56/h5-20,53-56H,1,3,21-32H2,2,4H3
• InChIKey: AOAPJBKNORUWHS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 158.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid (CID 10234437) is [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid is C=C(C)C(=O)OCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCOC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccccc12.

What is the InChIKey of [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid?

The InChIKey is AOAPJBKNORUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54B2N2O10/c1-33(2)45(51)59-27-25-57-23-21-49(29-35-13-5-11-19-43(35)47(53)54)31-41-37-15-7-9-17-39(37)42(40-18-10-8-16-38(40)41)32-50(22-24-58-26-28-60-46(52)34(3)4)30-36-14-6-12-20-44(36)48(55)56/h5-20,53-56H,1,3,21-32H2,2,4H3.

What are the key properties of [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid?

[2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 816.57 g/mol, XLogP of 3.63, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 10234437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).