[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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

C70H74B2F6N6O6Si — CID 147032679

IUPAC[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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
SMILESC=C(C)C(=O)NCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2cc(-c3ccc(C)c(C4=C5C=C/C(=N/C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12
InChIInChI=1S/C70H74B2F6N6O6Si/c1-42(2)67(85)81-28-12-30-83(38-47-32-49(69(73,74)75)19-26-62(47)71(87)88)40-60-53-14-10-11-15-54(53)61(41-84(31-13-29-82-68(86)43(3)4)39-48-33-50(70(76,77)78)20-27-63(48)72(89)90)59-35-46(18-23-55(59)60)45-17-16-44(5)58(34-45)66-56-24-21-51(79-6)36-64(56)91(8,9)65-37-52(80-7)22-25-57(65)66/h10-11,14-27,32-37,79,87-90H,1,3,12-13,28-31,38-41H2,2,4-9H3,(H,81,85)(H,82,86)/b80-52-
InChIKeyAXXFLMVFYTYNAQ-KRILZPHUSA-N
MW1259.10 g/mol
LogP10.41
Rot. Bonds23

About [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 147032679) has the molecular formula C70H74B2F6N6O6Si and a molecular weight of 1259.10 g/mol. Its IUPAC name is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 CID147032679
Molecular FormulaC70H74B2F6N6O6Si
Molecular Weight1259.10 g/mol
Exact Mass1258.55
IUPAC Name[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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
SMILESC=C(C)C(=O)NCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2cc(-c3ccc(C)c(C4=C5C=C/C(=N/C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12
InChIInChI=1S/C70H74B2F6N6O6Si/c1-42(2)67(85)81-28-12-30-83(38-47-32-49(69(73,74)75)19-26-62(47)71(87)88)40-60-53-14-10-11-15-54(53)61(41-84(31-13-29-82-68(86)43(3)4)39-48-33-50(70(76,77)78)20-27-63(48)72(89)90)59-35-46(18-23-55(59)60)45-17-16-44(5)58(34-45)66-56-24-21-51(79-6)36-64(56)91(8,9)65-37-52(80-7)22-25-57(65)66/h10-11,14-27,32-37,79,87-90H,1,3,12-13,28-31,38-41H2,2,4-9H3,(H,81,85)(H,82,86)/b80-52-
InChIKeyAXXFLMVFYTYNAQ-KRILZPHUSA-N
XLogP10.41
TPSA169.99 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.10
LogP ≤ 510.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

Analyze [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 with MolForge

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Related Compounds

[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[4-(7-ethyl-5,5-dimethyl-3-methyliminobenzo[b][1]benzosilin-10-yl)-3-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 159587765
N-[3-[[2-[3-[5,5-dimethyl-7-(methylamino)-3-methyliminobenzo[b][1]benzosilin-10-yl]-5-methylphenyl]-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-9-yl]methylamino]propyl]-2-methylpropanamide
CID 153384964
CID 160898755
CID 160898755
benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium;benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium;[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-(2,2-dimethyl-6-aza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-13-yl)-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 159432609
benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
CID 158812570
[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 148886873
[10-[4-[2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethynyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;hydrochloride
CID 159196643
CID 169427972
CID 169427972
[10-[5-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
CID 159318885
[10-[3-[10-[[[2-borono-5-(dimethylsulfamoyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]anthracen-2-yl]-5-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;3-(bromomethyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N,N-dimethylbenzenesulfonamide;[7-(dimethylamino)-5,5-dimethyl-10-[3-methyl-5-[9-(8-methyl-7-oxonon-8-enyl)-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 161033735
CID 158667642
CID 158667642
CID 161404489
CID 161404489

Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 147032679) is [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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)NCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2cc(-c3ccc(C)c(C4=C5C=C/C(=N/C)C=C5[Si](C)(C)c5cc(NC)ccc54)c3)ccc12.
What is the InChIKey of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 AXXFLMVFYTYNAQ-KRILZPHUSA-N. The full InChI is InChI=1S/C70H74B2F6N6O6Si/c1-42(2)67(85)81-28-12-30-83(38-47-32-49(69(73,74)75)19-26-62(47)71(87)88)40-60-53-14-10-11-15-54(53)61(41-84(31-13-29-82-68(86)43(3)4)39-48-33-50(70(76,77)78)20-27-63(48)72(89)90)59-35-46(18-23-55(59)60)45-17-16-44(5)58(34-45)66-56-24-21-51(79-6)36-64(56)91(8,9)65-37-52(80-7)22-25-57(65)66/h10-11,14-27,32-37,79,87-90H,1,3,12-13,28-31,38-41H2,2,4-9H3,(H,81,85)(H,82,86)/b80-52-.
What are the key properties of [2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 1259.10 g/mol, XLogP of 10.41, 23 rotatable bonds, 7 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-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[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 147032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).