[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

C₇₁H₇₅B₂F₆N₅O₆Si — CID 158359556

About [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid

[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158359556) has the molecular formula C₇₁H₇₅B₂F₆N₅O₆Si and a molecular weight of 1258.11 g/mol. Its IUPAC name is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 158359556
• Molecular Formula: C₇₁H₇₅B₂F₆N₅O₆Si
• Molecular Weight: 1258.11 g/mol
• Exact Mass: 1257.56
• IUPAC Name: [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid
• SMILES: C=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=C/C(=N/C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)cc12
• InChI: InChI=1S/C71H75B2F6N5O6Si/c1-43(2)65(85)17-12-13-31-83(39-48-33-50(70(74,75)76)21-28-63(48)72(87)88)42-62-55-16-11-10-15-54(55)61(41-84(32-14-30-82-69(86)44(3)4)40-49-34-51(71(77,78)79)22-29-64(49)73(89)90)56-25-20-47(36-60(56)62)46-19-18-45(5)59(35-46)68-57-26-23-52(80-6)37-66(57)91(8,9)67-38-53(81-7)24-27-58(67)68/h10-11,15-16,18-29,33-38,80,87-90H,1,3,12-14,17,30-32,39-42H2,2,4-9H3,(H,82,86)/b81-53-
• InChIKey: GTHKGRFLIDVBAK-GZIGBQLOSA-N
• XLogP: 11.65
• TPSA: 157.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.11
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid (CID 158359556) is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is C=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=C/C(=N/C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.

What is the InChIKey of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is GTHKGRFLIDVBAK-GZIGBQLOSA-N. The full InChI is InChI=1S/C71H75B2F6N5O6Si/c1-43(2)65(85)17-12-13-31-83(39-48-33-50(70(74,75)76)21-28-63(48)72(87)88)42-62-55-16-11-10-15-54(55)61(41-84(32-14-30-82-69(86)44(3)4)40-49-34-51(71(77,78)79)22-29-64(49)73(89)90)56-25-20-47(36-60(56)62)46-19-18-45(5)59(35-46)68-57-26-23-52(80-6)37-66(57)91(8,9)67-38-53(81-7)24-27-58(67)68/h10-11,15-16,18-29,33-38,80,87-90H,1,3,12-14,17,30-32,39-42H2,2,4-9H3,(H,82,86)/b81-53-.

What are the key properties of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid?

[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1258.11 g/mol, XLogP of 11.65, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158359556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158359556 — identifiers, structure, computed properties (public domain)

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