[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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium

C₇₇H₈₄B₂F₆N₅O₆Si+ — CID 149493818

About [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium

[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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium (PubChem CID 149493818) has the molecular formula C₇₇H₈₄B₂F₆N₅O₆Si+ and a molecular weight of 1339.25 g/mol. Its IUPAC name is [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium.

Molecular Properties

• Compound Name: [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium
• PubChem CID: 149493818
• Molecular Formula: C₇₇H₈₄B₂F₆N₅O₆Si+
• Molecular Weight: 1339.25 g/mol
• Exact Mass: 1338.63
• IUPAC Name: [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium
• SMILES: C=CCN(C)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CC=C)C=CC1=C2c1cc(-c2ccc3c(CN(CCCNC(=O)C(=C)C)Cc4cc(C(F)(F)F)ccc4B(O)O)c4ccccc4c(CN(CCCCC(=O)C(=C)C)Cc4cc(C(F)(F)F)ccc4B(O)O)c3c2)ccc1C
• InChI: InChI=1S/C77H83B2F6N5O6Si/c1-12-35-87(8)58-27-30-63-72(43-58)97(10,11)73-44-59(88(9)36-13-2)28-31-64(73)74(63)65-41-52(23-22-51(65)7)53-24-29-62-66(42-53)68(48-89(37-17-16-21-71(91)49(3)4)45-54-39-56(76(80,81)82)25-32-69(54)78(93)94)61-20-15-14-19-60(61)67(62)47-90(38-18-34-86-75(92)50(5)6)46-55-40-57(77(83,84)85)26-33-70(55)79(95)96/h12-15,19-20,22-33,39-44,93-96H,1-3,5,16-18,21,34-38,45-48H2,4,6-11H3/p+1
• InChIKey: ZFPSTWHHTOBOSX-UHFFFAOYSA-O
• XLogP: 12.43
• TPSA: 139.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.25
LogP ≤ 5	12.43
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium?

The IUPAC name of [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium (CID 149493818) is [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium.

What is the SMILES notation for [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium?

The canonical SMILES for [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium is C=CCN(C)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CC=C)C=CC1=C2c1cc(-c2ccc3c(CN(CCCNC(=O)C(=C)C)Cc4cc(C(F)(F)F)ccc4B(O)O)c4ccccc4c(CN(CCCCC(=O)C(=C)C)Cc4cc(C(F)(F)F)ccc4B(O)O)c3c2)ccc1C.

What is the InChIKey of [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium?

The InChIKey is ZFPSTWHHTOBOSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C77H83B2F6N5O6Si/c1-12-35-87(8)58-27-30-63-72(43-58)97(10,11)73-44-59(88(9)36-13-2)28-31-64(73)74(63)65-41-52(23-22-51(65)7)53-24-29-62-66(42-53)68(48-89(37-17-16-21-71(91)49(3)4)45-54-39-56(76(80,81)82)25-32-69(54)78(93)94)61-20-15-14-19-60(61)67(62)47-90(38-18-34-86-75(92)50(5)6)46-55-40-57(77(83,84)85)26-33-70(55)79(95)96/h12-15,19-20,22-33,39-44,93-96H,1-3,5,16-18,21,34-38,45-48H2,4,6-11H3/p+1.

What are the key properties of [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium?

[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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium has a molecular weight of 1339.25 g/mol, XLogP of 12.43, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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-dimethyl-7-[methyl(prop-2-enyl)amino]benzo[b][1]benzosilin-3-ylidene]-methyl-prop-2-enylazanium is sourced from PubChem (CID 149493818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149493818 — identifiers, structure, computed properties (public domain)

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