[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

C146H179B3BrN11O14S2Si2+2 — CID 161033735

About [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

[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 (PubChem CID 161033735) has the molecular formula C146H179B3BrN11O14S2Si2+2 and a molecular weight of 2544.75 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 161033735
• Molecular Formula: C146H179B3BrN11O14S2Si2+2
• Molecular Weight: 2544.75 g/mol
• Exact Mass: 2542.21
• IUPAC Name: [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
• SMILES: C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(-c3cc(C)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N(C)C)ccc2B(O)O)c2ccc(-c3cc(C)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.CN(C)S(=O)(=O)c1ccc(B2OCC(C)(C)CO2)c(CBr)c1
• InChI: InChI=1S/C74H88B2N6O8SSi.C58H68N4O2Si.C14H21BBrNO4S/c1-48(2)70(83)22-17-18-34-81(44-55-36-50(5)23-31-68(55)75(85)86)47-67-61-21-16-15-20-60(61)66(46-82(35-19-33-77-74(84)49(3)4)45-56-40-59(91(89,90)80(11)12)27-32-69(56)76(87)88)62-28-24-52(41-65(62)67)53-37-51(6)38-54(39-53)73-63-29-25-57(78(7)8)42-71(63)92(13,14)72-43-58(79(9)10)26-30-64(72)73;1-38(2)54(63)22-15-13-12-14-19-47-46-20-16-17-21-48(46)53(37-59-29-18-30-60-58(64)39(3)4)49-26-23-41(34-52(47)49)42-31-40(5)32-43(33-42)57-50-27-24-44(61(6)7)35-55(50)65(10,11)56-36-45(62(8)9)25-28-51(56)57;1-14(2)9-20-15(21-10-14)13-6-5-12(7-11(13)8-16)22(18,19)17(3)4/h15-16,20-21,23-32,36-43,85-88H,1,3,17-19,22,33-35,44-47H2,2,4-14H3;16-17,20-21,23-28,31-36,59H,1,3,12-15,18-19,22,29-30,37H2,2,4-11H3;5-7H,8-10H2,1-4H3/p+2
• InChIKey: TZYYASBVXCJYRC-UHFFFAOYSA-P
• XLogP: 21.76
• TPSA: 297.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2544.75
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(-c3cc(C)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.C=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(S(=O)(=O)N(C)C)ccc2B(O)O)c2ccc(-c3cc(C)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.CN(C)S(=O)(=O)c1ccc(B2OCC(C)(C)CO2)c(CBr)c1.

What is the InChIKey of [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?

The InChIKey is TZYYASBVXCJYRC-UHFFFAOYSA-P. The full InChI is InChI=1S/C74H88B2N6O8SSi.C58H68N4O2Si.C14H21BBrNO4S/c1-48(2)70(83)22-17-18-34-81(44-55-36-50(5)23-31-68(55)75(85)86)47-67-61-21-16-15-20-60(61)66(46-82(35-19-33-77-74(84)49(3)4)45-56-40-59(91(89,90)80(11)12)27-32-69(56)76(87)88)62-28-24-52(41-65(62)67)53-37-51(6)38-54(39-53)73-63-29-25-57(78(7)8)42-71(63)92(13,14)72-43-58(79(9)10)26-30-64(72)73;1-38(2)54(63)22-15-13-12-14-19-47-46-20-16-17-21-48(46)53(37-59-29-18-30-60-58(64)39(3)4)49-26-23-41(34-52(47)49)42-31-40(5)32-43(33-42)57-50-27-24-44(61(6)7)35-55(50)65(10,11)56-36-45(62(8)9)25-28-51(56)57;1-14(2)9-20-15(21-10-14)13-6-5-12(7-11(13)8-16)22(18,19)17(3)4/h15-16,20-21,23-32,36-43,85-88H,1,3,17-19,22,33-35,44-47H2,2,4-14H3;16-17,20-21,23-28,31-36,59H,1,3,12-15,18-19,22,29-30,37H2,2,4-11H3;5-7H,8-10H2,1-4H3/p+2.

What are the key properties of [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?

[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 has a molecular weight of 2544.75 g/mol, XLogP of 21.76, 48 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 161033735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).