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

C228H251B6F3N14O18Si3+2 — CID 159432609

IUPACbenzyl-[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
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=CCCC6)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12
InChIInChI=1S/C78H84B2F3N5O6Si.C76H83B2N5O6Si.C74H82B2N4O6Si/c1-52(2)73(89)27-18-19-39-87(48-58-41-54(5)28-36-71(58)79(91)92)51-70-64-26-17-16-25-63(64)69(50-88(40-20-38-84-77(90)53(3)4)49-59-42-60(78(81,82)83)30-37-72(59)80(93)94)65-33-29-57(43-68(65)70)76-66-34-31-61(85(6)46-55-21-12-10-13-22-55)44-74(66)95(8,9)75-45-62(32-35-67(75)76)86(7)47-56-23-14-11-15-24-56;1-53(2)72(84)34-21-22-42-82(49-58-28-15-19-32-70(58)77(86)87)52-69-63-31-18-17-30-62(63)68(51-83(43-23-41-79-76(85)54(3)4)50-59-29-16-20-33-71(59)78(88)89)64-38-35-57(44-67(64)69)75-65-39-36-60(80(5)47-55-24-11-9-12-25-55)45-73(65)90(7,8)74-46-61(37-40-66(74)75)81(6)48-56-26-13-10-14-27-56;1-48(2)70(81)29-16-17-36-79(44-56-22-10-14-27-67(56)75(83)84)47-66-59-26-13-12-25-58(59)65(46-80(37-19-35-78-74(82)49(3)4)45-57-23-11-15-28-68(57)76(85)86)60-33-32-54(39-62(60)66)53-31-30-50(5)61(38-53)73-63-40-51-20-8-9-21-52(51)42-71(63)87(6,7)72-43-69-55(41-64(72)73)24-18-34-77-69/h10-17,21-26,28-37,41-45,91-94H,1,3,18-20,27,38-40,46-51H2,2,4-9H3;9-20,24-33,35-40,44-46,86-89H,1,3,21-23,34,41-43,47-52H2,2,4-8H3;10-15,21-23,25-28,30-33,38-43,77,83-86H,1,3,8-9,16-20,24,29,34-37,44-47H2,2,4-7H3,(H,78,82)/p+2
InChIKeyNCAMTZQPDUXLNK-UHFFFAOYSA-P
MW3681.72 g/mol
LogP30.80
Rot. Bonds77

About 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

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 (PubChem CID 159432609) has the molecular formula C228H251B6F3N14O18Si3+2 and a molecular weight of 3681.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl-[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
PubChem CID159432609
Molecular FormulaC228H251B6F3N14O18Si3+2
Molecular Weight3681.72 g/mol
Exact Mass3679.90
IUPAC Namebenzyl-[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
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=CCCC6)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12
InChIInChI=1S/C78H84B2F3N5O6Si.C76H83B2N5O6Si.C74H82B2N4O6Si/c1-52(2)73(89)27-18-19-39-87(48-58-41-54(5)28-36-71(58)79(91)92)51-70-64-26-17-16-25-63(64)69(50-88(40-20-38-84-77(90)53(3)4)49-59-42-60(78(81,82)83)30-37-72(59)80(93)94)65-33-29-57(43-68(65)70)76-66-34-31-61(85(6)46-55-21-12-10-13-22-55)44-74(66)95(8,9)75-45-62(32-35-67(75)76)86(7)47-56-23-14-11-15-24-56;1-53(2)72(84)34-21-22-42-82(49-58-28-15-19-32-70(58)77(86)87)52-69-63-31-18-17-30-62(63)68(51-83(43-23-41-79-76(85)54(3)4)50-59-29-16-20-33-71(59)78(88)89)64-38-35-57(44-67(64)69)75-65-39-36-60(80(5)47-55-24-11-9-12-25-55)45-73(65)90(7,8)74-46-61(37-40-66(74)75)81(6)48-56-26-13-10-14-27-56;1-48(2)70(81)29-16-17-36-79(44-56-22-10-14-27-67(56)75(83)84)47-66-59-26-13-12-25-58(59)65(46-80(37-19-35-78-74(82)49(3)4)45-57-23-11-15-28-68(57)76(85)86)60-33-32-54(39-62(60)66)53-31-30-50(5)61(38-53)73-63-40-51-20-8-9-21-52(51)42-71(63)87(6,7)72-43-69-55(41-64(72)73)24-18-34-77-69/h10-17,21-26,28-37,41-45,91-94H,1,3,18-20,27,38-40,46-51H2,2,4-9H3;9-20,24-33,35-40,44-46,86-89H,1,3,21-23,34,41-43,47-52H2,2,4-8H3;10-15,21-23,25-28,30-33,38-43,77,83-86H,1,3,8-9,16-20,24,29,34-37,44-47H2,2,4-7H3,(H,78,82)/p+2
InChIKeyNCAMTZQPDUXLNK-UHFFFAOYSA-P
XLogP30.80
TPSA425.24 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds77
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003681.72
LogP ≤ 530.80
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=c5cc6c(cc5[Si](C)(C)c5cc7c(cc54)CCCN7)=CCCC6)c3)cc12.C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12.
What is the InChIKey of 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?
The InChIKey is NCAMTZQPDUXLNK-UHFFFAOYSA-P. The full InChI is InChI=1S/C78H84B2F3N5O6Si.C76H83B2N5O6Si.C74H82B2N4O6Si/c1-52(2)73(89)27-18-19-39-87(48-58-41-54(5)28-36-71(58)79(91)92)51-70-64-26-17-16-25-63(64)69(50-88(40-20-38-84-77(90)53(3)4)49-59-42-60(78(81,82)83)30-37-72(59)80(93)94)65-33-29-57(43-68(65)70)76-66-34-31-61(85(6)46-55-21-12-10-13-22-55)44-74(66)95(8,9)75-45-62(32-35-67(75)76)86(7)47-56-23-14-11-15-24-56;1-53(2)72(84)34-21-22-42-82(49-58-28-15-19-32-70(58)77(86)87)52-69-63-31-18-17-30-62(63)68(51-83(43-23-41-79-76(85)54(3)4)50-59-29-16-20-33-71(59)78(88)89)64-38-35-57(44-67(64)69)75-65-39-36-60(80(5)47-55-24-11-9-12-25-55)45-73(65)90(7,8)74-46-61(37-40-66(74)75)81(6)48-56-26-13-10-14-27-56;1-48(2)70(81)29-16-17-36-79(44-56-22-10-14-27-67(56)75(83)84)47-66-59-26-13-12-25-58(59)65(46-80(37-19-35-78-74(82)49(3)4)45-57-23-11-15-28-68(57)76(85)86)60-33-32-54(39-62(60)66)53-31-30-50(5)61(38-53)73-63-40-51-20-8-9-21-52(51)42-71(63)87(6,7)72-43-69-55(41-64(72)73)24-18-34-77-69/h10-17,21-26,28-37,41-45,91-94H,1,3,18-20,27,38-40,46-51H2,2,4-9H3;9-20,24-33,35-40,44-46,86-89H,1,3,21-23,34,41-43,47-52H2,2,4-8H3;10-15,21-23,25-28,30-33,38-43,77,83-86H,1,3,8-9,16-20,24,29,34-37,44-47H2,2,4-7H3,(H,78,82)/p+2.
What are the key properties of 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?
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 has a molecular weight of 3681.72 g/mol, XLogP of 30.80, 77 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159432609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).