[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C₆₆H₇₇B₂F₃N₅O₆Si+ — CID 148936048

About [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 148936048) has the molecular formula C₆₆H₇₇B₂F₃N₅O₆Si+ and a molecular weight of 1143.07 g/mol. Its IUPAC name is [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 148936048
• Molecular Formula: C₆₆H₇₇B₂F₃N₅O₆Si+
• Molecular Weight: 1143.07 g/mol
• Exact Mass: 1142.58
• IUPAC Name: [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: 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=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12
• InChI: InChI=1S/C66H76B2F3N5O6Si/c1-42(2)61(77)19-14-15-31-75(38-46-33-44(5)20-28-59(46)67(79)80)41-58-52-18-13-12-17-51(52)57(40-76(32-16-30-72-65(78)43(3)4)39-47-34-48(66(69,70)71)22-29-60(47)68(81)82)53-25-21-45(35-56(53)58)64-54-26-23-49(73(6)7)36-62(54)83(10,11)63-37-50(74(8)9)24-27-55(63)64/h12-13,17-18,20-29,33-37,79-82H,1,3,14-16,19,30-32,38-41H2,2,4-11H3/p+1
• InChIKey: PMYXRQGMYNZJJP-UHFFFAOYSA-O
• XLogP: 8.63
• TPSA: 139.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.07
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 148936048) is [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium 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=CC(=[N+](C)C)C=C4[Si](C)(C)c4cc(N(C)C)ccc43)cc12.

What is the InChIKey of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is PMYXRQGMYNZJJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H76B2F3N5O6Si/c1-42(2)61(77)19-14-15-31-75(38-46-33-44(5)20-28-59(46)67(79)80)41-58-52-18-13-12-17-51(52)57(40-76(32-16-30-72-65(78)43(3)4)39-47-34-48(66(69,70)71)22-29-60(47)68(81)82)53-25-21-45(35-56(53)58)64-54-26-23-49(73(6)7)36-62(54)83(10,11)63-37-50(74(8)9)24-27-55(63)64/h12-13,17-18,20-29,33-37,79-82H,1,3,14-16,19,30-32,38-41H2,2,4-11H3/p+1.

What are the key properties of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 1143.07 g/mol, XLogP of 8.63, 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-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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 148936048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148936048 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.