Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

C₇₈H₈₅BF₃N₆O₆Si+ — CID 159472359

About Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (PubChem CID 159472359) has the molecular formula C₇₈H₈₅BF₃N₆O₆Si+ and a molecular weight of 1298.47 g/mol. Its IUPAC name is benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

Molecular Properties

• Compound Name: Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
• PubChem CID: 159472359
• Molecular Formula: C₇₈H₈₅BF₃N₆O₆Si+
• Molecular Weight: 1298.47 g/mol
• Exact Mass: 1297.63
• IUPAC Name: benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
• SMILES: C=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2N(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12
• InChI: InChI=1S/C78H84BF3N6O6Si/c1-52(2)73(89)27-18-19-39-86(48-58-41-54(5)28-36-71(58)79(91)92)51-70-64-26-17-16-25-63(64)69(50-87(40-20-38-83-77(90)53(3)4)49-59-42-60(78(80,81)82)30-37-72(59)88(93)94)65-33-29-57(43-68(65)70)76-66-34-31-61(84(6)46-55-21-12-10-13-22-55)44-74(66)95(8,9)75-45-62(32-35-67(75)76)85(7)47-56-23-14-11-15-24-56/h10-17,21-26,28-37,41-45,91-94H,1,3,18-20,27,38-40,46-51H2,2,4-9H3/p+1
• InChIKey: HRRWIWDYDUQRAF-UHFFFAOYSA-O
• XLogP: 13.67
• TPSA: 143.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.47
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The IUPAC name of Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (CID 159472359) is benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

What is the SMILES notation for Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The canonical SMILES for Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is C=C(C)C(=O)CCCCN(Cc1cc(C)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2N(O)O)c2ccc(C3=C4C=C/C(=[N+](\C)Cc5ccccc5)C=C4[Si](C)(C)c4cc(N(C)Cc5ccccc5)ccc43)cc12.

What is the InChIKey of Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

The InChIKey is HRRWIWDYDUQRAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H84BF3N6O6Si/c1-52(2)73(89)27-18-19-39-86(48-58-41-54(5)28-36-71(58)79(91)92)51-70-64-26-17-16-25-63(64)69(50-87(40-20-38-83-77(90)53(3)4)49-59-42-60(78(80,81)82)30-37-72(59)88(93)94)65-33-29-57(43-68(65)70)76-66-34-31-61(84(6)46-55-21-12-10-13-22-55)44-74(66)95(8,9)75-45-62(32-35-67(75)76)85(7)47-56-23-14-11-15-24-56/h10-17,21-26,28-37,41-45,91-94H,1,3,18-20,27,38-40,46-51H2,2,4-9H3/p+1.

What are the key properties of Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?

Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium has a molecular weight of 1298.47 g/mol, XLogP of 13.67, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl-[7-[benzyl(methyl)amino]-10-[9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-(dihydroxyamino)-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is sourced from PubChem (CID 159472359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159472359 — identifiers, structure, computed properties (public domain)

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