[2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid

C71H81B2N6O6+ — CID 147447480

About [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid

[2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid (PubChem CID 147447480) has the molecular formula C71H81B2N6O6+ and a molecular weight of 1136.09 g/mol. Its IUPAC name is [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 147447480
• Molecular Formula: C71H81B2N6O6+
• Molecular Weight: 1136.09 g/mol
• Exact Mass: 1135.64
• IUPAC Name: [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
• SMILES: C=C(C)C(=O)NCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2cc(-c3ccc4c(c3)C(C)(C)C(=CC=CC=CC3=[N+](C)c5ccccc5C3(C)C)N4C)ccc12
• InChI: InChI=1S/C71H80B2N6O6/c1-48(2)68(80)74-38-22-40-78(44-52-24-14-19-29-62(52)72(82)83)46-58-54-26-16-17-27-55(54)59(47-79(41-23-39-75-69(81)49(3)4)45-53-25-15-20-30-63(53)73(84)85)57-42-50(34-36-56(57)58)51-35-37-65-61(43-51)71(7,8)67(77(65)10)33-13-11-12-32-66-70(5,6)60-28-18-21-31-64(60)76(66)9/h11-21,24-37,42-43,82-85H,1,3,22-23,38-41,44-47H2,2,4-10H3,(H-,74,75,80,81)/p+1
• InChIKey: DXKAAZITPJHDPT-UHFFFAOYSA-O
• XLogP: 9.62
• TPSA: 151.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.09
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid (CID 147447480) is [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2cc(-c3ccc4c(c3)C(C)(C)C(=CC=CC=CC3=[N+](C)c5ccccc5C3(C)C)N4C)ccc12.

What is the InChIKey of [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?

The InChIKey is DXKAAZITPJHDPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H80B2N6O6/c1-48(2)68(80)74-38-22-40-78(44-52-24-14-19-29-62(52)72(82)83)46-58-54-26-16-17-27-55(54)59(47-79(41-23-39-75-69(81)49(3)4)45-53-25-15-20-30-63(53)73(84)85)57-42-50(34-36-56(57)58)51-35-37-65-61(43-51)71(7,8)67(77(65)10)33-13-11-12-32-66-70(5,6)60-28-18-21-31-64(60)76(66)9/h11-21,24-37,42-43,82-85H,1,3,22-23,38-41,44-47H2,2,4-10H3,(H-,74,75,80,81)/p+1.

What are the key properties of [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?

[2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid has a molecular weight of 1136.09 g/mol, XLogP of 9.62, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 147447480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).