Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

C₈₅H₈₈B₂F₆N₅O₆Si+ — CID 158446107

About Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (PubChem CID 158446107) has the molecular formula C₈₅H₈₈B₂F₆N₅O₆Si+ and a molecular weight of 1439.37 g/mol. Its IUPAC name is benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

Molecular Properties

• Compound Name: Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
• PubChem CID: 158446107
• Molecular Formula: C₈₅H₈₈B₂F₆N₅O₆Si+
• Molecular Weight: 1439.37 g/mol
• Exact Mass: 1438.66
• IUPAC Name: benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
• SMILES: 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=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12
• InChI: InChI=1S/C85H87B2F6N5O6Si/c1-55(2)79(99)27-18-19-41-97(51-62-43-64(84(88,89)90)31-38-77(62)86(101)102)54-76-69-26-17-16-25-68(69)75(53-98(42-20-40-94-83(100)56(3)4)52-63-44-65(85(91,92)93)32-39-78(63)87(103)104)70-35-30-61(46-74(70)76)60-29-28-57(5)73(45-60)82-71-36-33-66(95(6)49-58-21-12-10-13-22-58)47-80(71)105(8,9)81-48-67(34-37-72(81)82)96(7)50-59-23-14-11-15-24-59/h10-17,21-26,28-39,43-48,101-104H,1,3,18-20,27,40-42,49-54H2,2,4-9H3/p+1
• InChIKey: WMXQWVWHCYWONM-UHFFFAOYSA-O
• XLogP: 14.45
• TPSA: 139.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.37
LogP ≤ 5	14.45
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 Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The IUPAC name of Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (CID 158446107) is benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

What is the SMILES notation for Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The canonical SMILES for Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is 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=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12.

What is the InChIKey of Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The InChIKey is WMXQWVWHCYWONM-UHFFFAOYSA-O. The full InChI is InChI=1S/C85H87B2F6N5O6Si/c1-55(2)79(99)27-18-19-41-97(51-62-43-64(84(88,89)90)31-38-77(62)86(101)102)54-76-69-26-17-16-25-68(69)75(53-98(42-20-40-94-83(100)56(3)4)52-63-44-65(85(91,92)93)32-39-78(63)87(103)104)70-35-30-61(46-74(70)76)60-29-28-57(5)73(45-60)82-71-36-33-66(95(6)49-58-21-12-10-13-22-58)47-80(71)105(8,9)81-48-67(34-37-72(81)82)96(7)50-59-23-14-11-15-24-59/h10-17,21-26,28-39,43-48,101-104H,1,3,18-20,27,40-42,49-54H2,2,4-9H3/p+1.

What are the key properties of Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium has a molecular weight of 1439.37 g/mol, XLogP of 14.45, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]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]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is sourced from PubChem (CID 158446107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158446107 — identifiers, structure, computed properties (public domain)

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