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

C212H228B6F10N12O18Si3 — CID 158136602

IUPAC[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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)CCCCN(Cc1c(F)cccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2c(F)cccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.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=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12
InChIInChI=1S/C72H76B2F6N4O6Si.2C70H76B2F2N4O6Si/c1-10-47-20-26-58-67(34-47)91(8,9)68-39-54(81-7)25-28-59(68)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-83(32-14-13-18-66(85)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(87)88)56-17-12-11-16-55(56)62(57)42-84(33-15-31-82-70(86)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(89)90;1-10-47-26-30-54-67(36-47)85(8,9)68-39-50(75-7)29-32-55(68)69(54)56-37-48(27-25-46(56)6)49-28-31-53-57(38-49)59(41-77(34-14-13-24-66(79)44(2)3)42-60-62(71(81)82)20-15-22-64(60)73)52-19-12-11-18-51(52)58(53)40-78(35-17-33-76-70(80)45(4)5)43-61-63(72(83)84)21-16-23-65(61)74;1-10-47-20-28-58-67(34-47)85(8,9)68-39-54(75-7)27-30-59(68)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-77(32-14-13-18-66(79)44(2)3)40-50-22-25-52(73)37-64(50)71(81)82)56-17-12-11-16-55(56)62(57)42-78(33-15-31-76-70(80)45(4)5)41-51-23-26-53(74)38-65(51)72(83)84/h10-12,16-17,19-30,34-39,81,87-90H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,82,86);10-12,15-16,18-23,25-32,36-39,75,81-84H,2,4,13-14,17,24,33-35,40-43H2,1,3,5-9H3,(H,76,80);10-12,16-17,19-30,34-39,75,81-84H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,76,80)/b3*47-10+
InChIKeyFTKPTAHJFQEOJS-MSPHLKLASA-N
MW3571.33 g/mol
LogP26.46
Rot. Bonds72

About [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 158136602) has the molecular formula C212H228B6F10N12O18Si3 and a molecular weight of 3571.33 g/mol. Its IUPAC name is [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 CID158136602
Molecular FormulaC212H228B6F10N12O18Si3
Molecular Weight3571.33 g/mol
Exact Mass3569.70
IUPAC Name[2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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)CCCCN(Cc1c(F)cccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2c(F)cccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.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=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12
InChIInChI=1S/C72H76B2F6N4O6Si.2C70H76B2F2N4O6Si/c1-10-47-20-26-58-67(34-47)91(8,9)68-39-54(81-7)25-28-59(68)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-83(32-14-13-18-66(85)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(87)88)56-17-12-11-16-55(56)62(57)42-84(33-15-31-82-70(86)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(89)90;1-10-47-26-30-54-67(36-47)85(8,9)68-39-50(75-7)29-32-55(68)69(54)56-37-48(27-25-46(56)6)49-28-31-53-57(38-49)59(41-77(34-14-13-24-66(79)44(2)3)42-60-62(71(81)82)20-15-22-64(60)73)52-19-12-11-18-51(52)58(53)40-78(35-17-33-76-70(80)45(4)5)43-61-63(72(83)84)21-16-23-65(61)74;1-10-47-20-28-58-67(34-47)85(8,9)68-39-54(75-7)27-30-59(68)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-77(32-14-13-18-66(79)44(2)3)40-50-22-25-52(73)37-64(50)71(81)82)56-17-12-11-16-55(56)62(57)42-78(33-15-31-76-70(80)45(4)5)41-51-23-26-53(74)38-65(51)72(83)84/h10-12,16-17,19-30,34-39,81,87-90H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,82,86);10-12,15-16,18-23,25-32,36-39,75,81-84H,2,4,13-14,17,24,33-35,40-43H2,1,3,5-9H3,(H,76,80);10-12,16-17,19-30,34-39,75,81-84H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,76,80)/b3*47-10+
InChIKeyFTKPTAHJFQEOJS-MSPHLKLASA-N
XLogP26.46
TPSA436.80 Ų
H-Bond Donors18
H-Bond Acceptors27
Rotatable Bonds72
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003571.33
LogP ≤ 526.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1027

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'}

Analyze [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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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Frequently Asked Questions

What is the IUPAC name of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 158136602) is [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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(Cc1c(F)cccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2c(F)cccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.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=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccc(F)cc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccc(F)cc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc/c(=C\C)cc5[Si](C)(C)c5cc(NC)ccc54)c3)cc12.
What is the InChIKey of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 FTKPTAHJFQEOJS-MSPHLKLASA-N. The full InChI is InChI=1S/C72H76B2F6N4O6Si.2C70H76B2F2N4O6Si/c1-10-47-20-26-58-67(34-47)91(8,9)68-39-54(81-7)25-28-59(68)69(58)60-37-48(21-19-46(60)6)49-22-27-57-61(38-49)63(43-83(32-14-13-18-66(85)44(2)3)40-50-35-52(71(75,76)77)23-29-64(50)73(87)88)56-17-12-11-16-55(56)62(57)42-84(33-15-31-82-70(86)45(4)5)41-51-36-53(72(78,79)80)24-30-65(51)74(89)90;1-10-47-26-30-54-67(36-47)85(8,9)68-39-50(75-7)29-32-55(68)69(54)56-37-48(27-25-46(56)6)49-28-31-53-57(38-49)59(41-77(34-14-13-24-66(79)44(2)3)42-60-62(71(81)82)20-15-22-64(60)73)52-19-12-11-18-51(52)58(53)40-78(35-17-33-76-70(80)45(4)5)43-61-63(72(83)84)21-16-23-65(61)74;1-10-47-20-28-58-67(34-47)85(8,9)68-39-54(75-7)27-30-59(68)69(58)60-35-48(21-19-46(60)6)49-24-29-57-61(36-49)63(43-77(32-14-13-18-66(79)44(2)3)40-50-22-25-52(73)37-64(50)71(81)82)56-17-12-11-16-55(56)62(57)42-78(33-15-31-76-70(80)45(4)5)41-51-23-26-53(74)38-65(51)72(83)84/h10-12,16-17,19-30,34-39,81,87-90H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,82,86);10-12,15-16,18-23,25-32,36-39,75,81-84H,2,4,13-14,17,24,33-35,40-43H2,1,3,5-9H3,(H,76,80);10-12,16-17,19-30,34-39,75,81-84H,2,4,13-15,18,31-33,40-43H2,1,3,5-9H3,(H,76,80)/b3*47-10+.
What are the key properties of [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 3571.33 g/mol, XLogP of 26.46, 72 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[10-[[(2-borono-4-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-5-fluorophenyl]boronic acid;[2-[[[10-[[(2-borono-6-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[b][1]benzosilin-10-yl]-4-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-3-fluorophenyl]boronic acid;[2-[[[10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[3-[(3E)-3-ethylidene-5,5-dimethyl-7-(methylamino)benzo[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 158136602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).