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

C₇₃H₈₀B₂F₆GeN₅O₆+ — CID 159410219

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

[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium (PubChem CID 159410219) has the molecular formula C₇₃H₈₀B₂F₆GeN₅O₆+ and a molecular weight of 1331.69 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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium.

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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium
• PubChem CID: 159410219
• Molecular Formula: C₇₃H₈₀B₂F₆GeN₅O₆+
• Molecular Weight: 1331.69 g/mol
• Exact Mass: 1332.54
• 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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium
• 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=CC(=[N+](C)C)C=C5[Ge](C)(C)c5cc(N(C)C)ccc54)c3)cc12
• InChI: InChI=1S/C73H79B2F6GeN5O6/c1-45(2)69(88)19-14-15-33-86(41-50-35-52(72(76,77)78)23-30-65(50)74(90)91)44-64-57-18-13-12-17-56(57)63(43-87(34-16-32-83-71(89)46(3)4)42-51-36-53(73(79,80)81)24-31-66(51)75(92)93)58-27-22-49(38-62(58)64)48-21-20-47(5)61(37-48)70-59-28-25-54(84(8)9)39-67(59)82(6,7)68-40-55(85(10)11)26-29-60(68)70/h12-13,17-18,20-31,35-40,90-93H,1,3,14-16,19,32-34,41-44H2,2,4-11H3/p+1
• InChIKey: VDCRUGZOZBXRNC-UHFFFAOYSA-O
• XLogP: 11.31
• TPSA: 139.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.69
LogP ≤ 5	11.31
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-[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?

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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium (CID 159410219) 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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium.

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

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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium 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=CC(=[N+](C)C)C=C5[Ge](C)(C)c5cc(N(C)C)ccc54)c3)cc12.

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

The InChIKey is VDCRUGZOZBXRNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H79B2F6GeN5O6/c1-45(2)69(88)19-14-15-33-86(41-50-35-52(72(76,77)78)23-30-65(50)74(90)91)44-64-57-18-13-12-17-56(57)63(43-87(34-16-32-83-71(89)46(3)4)42-51-36-53(73(79,80)81)24-31-66(51)75(92)93)58-27-22-49(38-62(58)64)48-21-20-47(5)61(37-48)70-59-28-25-54(84(8)9)39-67(59)82(6,7)68-40-55(85(10)11)26-29-60(68)70/h12-13,17-18,20-31,35-40,90-93H,1,3,14-16,19,32-34,41-44H2,2,4-11H3/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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?

[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium has a molecular weight of 1331.69 g/mol, XLogP of 11.31, 24 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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159410219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159410219 — identifiers, structure, computed properties (public domain)

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