[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

C65H74B2F2N5O6+ — CID 149423532

IUPAC[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1cc(F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(F)ccc2B(O)O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4C(C)(C)c4cc(N(C)C)ccc43)cc12
InChIInChI=1S/C65H73B2F2N5O6/c1-41(2)62(75)18-13-14-30-73(37-44-32-46(68)20-27-60(44)66(77)78)40-57-51-17-12-11-16-50(51)56(39-74(31-15-29-70-64(76)42(3)4)38-45-33-47(69)21-28-61(45)67(79)80)52-24-19-43(34-55(52)57)63-53-25-22-48(71(7)8)35-58(53)65(5,6)59-36-49(72(9)10)23-26-54(59)63/h11-12,16-17,19-28,32-36,77-80H,1,3,13-15,18,29-31,37-40H2,2,4-10H3/p+1
InChIKeyYTQKFOXAPFLNTK-UHFFFAOYSA-O
MW1080.96 g/mol
LogP8.40
Rot. Bonds23

About [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium

[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (PubChem CID 149423532) has the molecular formula C65H74B2F2N5O6+ and a molecular weight of 1080.96 g/mol. Its IUPAC name is [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
PubChem CID149423532
Molecular FormulaC65H74B2F2N5O6+
Molecular Weight1080.96 g/mol
Exact Mass1080.58
IUPAC Name[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1cc(F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(F)ccc2B(O)O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4C(C)(C)c4cc(N(C)C)ccc43)cc12
InChIInChI=1S/C65H73B2F2N5O6/c1-41(2)62(75)18-13-14-30-73(37-44-32-46(68)20-27-60(44)66(77)78)40-57-51-17-12-11-16-50(51)56(39-74(31-15-29-70-64(76)42(3)4)38-45-33-47(69)21-28-61(45)67(79)80)52-24-19-43(34-55(52)57)63-53-25-22-48(71(7)8)35-58(53)65(5,6)59-36-49(72(9)10)23-26-54(59)63/h11-12,16-17,19-28,32-36,77-80H,1,3,13-15,18,29-31,37-40H2,2,4-10H3/p+1
InChIKeyYTQKFOXAPFLNTK-UHFFFAOYSA-O
XLogP8.40
TPSA139.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.96
LogP ≤ 58.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium with MolForge

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Related Compounds

[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
[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
[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 161404489
CID 161404489
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
CID 158667642
CID 158667642
CID 160898755
CID 160898755
CID 169427972
CID 169427972
[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
CID 158193111
CID 158193111
[9-[9,10-bis(hydroxymethyl)anthracen-2-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[9-[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]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-bromo-9,10-diethylanthracene;[3-bromo-10-(hydroxymethyl)anthracen-9-yl]methanol;[2-(bromomethyl)phenyl]boronic acid;tert-butyl-chloro-dimethylsilane;[6-(dimethylamino)-9-[9-(8-methyl-7-oxonon-8-enyl)-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]xanthen-3-ylidene]-dimethylazanium;trichloride
CID 157118419

Frequently Asked Questions

What is the IUPAC name of [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The IUPAC name of [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium (CID 149423532) is [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The canonical SMILES for [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is C=C(C)C(=O)CCCCN(Cc1cc(F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(F)ccc2B(O)O)c2ccc(C3=C4C=CC(=[N+](C)C)C=C4C(C)(C)c4cc(N(C)C)ccc43)cc12.
What is the InChIKey of [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
The InChIKey is YTQKFOXAPFLNTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H73B2F2N5O6/c1-41(2)62(75)18-13-14-30-73(37-44-32-46(68)20-27-60(44)66(77)78)40-57-51-17-12-11-16-50(51)56(39-74(31-15-29-70-64(76)42(3)4)38-45-33-47(69)21-28-61(45)67(79)80)52-24-19-43(34-55(52)57)63-53-25-22-48(71(7)8)35-58(53)65(5,6)59-36-49(72(9)10)23-26-54(59)63/h11-12,16-17,19-28,32-36,77-80H,1,3,13-15,18,29-31,37-40H2,2,4-10H3/p+1.
What are the key properties of [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium?
[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium has a molecular weight of 1080.96 g/mol, XLogP of 8.40, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium is sourced from PubChem (CID 149423532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).