[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

C70H78B2N4O6Si — CID 159587765

IUPAC[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
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(CC)ccc54)c(C)c3)cc12
InChIInChI=1S/C70H78B2N4O6Si/c1-10-49-27-31-59-67(39-49)83(8,9)68-41-54(73-7)30-34-60(68)69(59)55-32-28-50(38-48(55)6)51-29-33-58-61(40-51)63(45-75(36-18-17-26-66(77)46(2)3)42-52-20-11-15-24-64(52)71(79)80)57-23-14-13-22-56(57)62(58)44-76(37-19-35-74-70(78)47(4)5)43-53-21-12-16-25-65(53)72(81)82/h11-16,20-25,27-34,38-41,79-82H,2,4,10,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,74,78)/b73-54+
InChIKeyNGPYPAMDXVVJLM-GWRDEKIZSA-N
MW1121.13 g/mol
LogP10.13
Rot. Bonds24

About [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

[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 (PubChem CID 159587765) has the molecular formula C70H78B2N4O6Si and a molecular weight of 1121.13 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159587765
Molecular FormulaC70H78B2N4O6Si
Molecular Weight1121.13 g/mol
Exact Mass1120.59
IUPAC Name[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
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(CC)ccc54)c(C)c3)cc12
InChIInChI=1S/C70H78B2N4O6Si/c1-10-49-27-31-59-67(39-49)83(8,9)68-41-54(73-7)30-34-60(68)69(59)55-32-28-50(38-48(55)6)51-29-33-58-61(40-51)63(45-75(36-18-17-26-66(77)46(2)3)42-52-20-11-15-24-64(52)71(79)80)57-23-14-13-22-56(57)62(58)44-76(37-19-35-74-70(78)47(4)5)43-53-21-12-16-25-65(53)72(81)82/h11-16,20-25,27-34,38-41,79-82H,2,4,10,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,74,78)/b73-54+
InChIKeyNGPYPAMDXVVJLM-GWRDEKIZSA-N
XLogP10.13
TPSA145.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.13
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-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 with MolForge

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Related Compounds

[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
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-[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 159100556
CID 159100556
[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-[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
CID 158667642
CID 158667642
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
[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane
CID 160953149
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 169427972
CID 169427972
CID 160898755
CID 160898755

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C4=C5C=C/C(=N\C)C=C5[Si](C)(C)c5cc(CC)ccc54)c(C)c3)cc12.
What is the InChIKey of [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?
The InChIKey is NGPYPAMDXVVJLM-GWRDEKIZSA-N. The full InChI is InChI=1S/C70H78B2N4O6Si/c1-10-49-27-31-59-67(39-49)83(8,9)68-41-54(73-7)30-34-60(68)69(59)55-32-28-50(38-48(55)6)51-29-33-58-61(40-51)63(45-75(36-18-17-26-66(77)46(2)3)42-52-20-11-15-24-64(52)71(79)80)57-23-14-13-22-56(57)62(58)44-76(37-19-35-74-70(78)47(4)5)43-53-21-12-16-25-65(53)72(81)82/h11-16,20-25,27-34,38-41,79-82H,2,4,10,17-19,26,35-37,42-45H2,1,3,5-9H3,(H,74,78)/b73-54+.
What are the key properties of [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?
[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 has a molecular weight of 1121.13 g/mol, XLogP of 10.13, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159587765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).